[ CAS No. 98-68-0 ] {[proInfo.proName]}

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Quality Control of [ 98-68-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 98-68-0 ]

SDS Specification

Alternatived Products of [ 98-68-0 ]

Product Details of [ 98-68-0 ]

CAS No. :	98-68-0	MDL No. :	MFCD00007446
Formula :	C₇H₇ClO₃S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DTJVECUKADWGMO-UHFFFAOYSA-N
M.W :	206.65	Pubchem ID :	7401
Synonyms :

Calculated chemistry of [ 98-68-0 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.02
TPSA :	51.75 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.968 mg/ml ; 0.00468 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.2 mg/ml ; 0.00581 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.175 mg/ml ; 0.000847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Safety of [ 98-68-0 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	3261
Hazard Statements:	H314-H290	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 98-68-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 98-68-0 ]
Downstream synthetic route of [ 98-68-0 ]

[ 98-68-0 ] Synthesis Path-Upstream 1~1

1
[ 78750-68-2 ]
[ 98-68-0 ]
[ 141430-65-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 13, p. 2496 - 2497
[2] Patent: WO2006/76511, 2006, A1, . Location in patent: Page/Page column 16
[3] Patent: WO2006/76630, 2006, A1, . Location in patent: Page/Page column 14
[4] Patent: US2006/293367, 2006, A1, . Location in patent: Page/Page column 2

[ 98-68-0 ] Synthesis Path-Downstream 1~15

1
[ 33105-81-6 ]
[ 98-68-0 ]
2-(4-Methoxy-benzenesulfonylamino)-3,3-dimethyl-butyric acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1997,vol. 40,p. 2525 - 2532

2
[ 98-68-0 ]
[ 121148-00-3 ]
[ 121148-19-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2002,vol. 10,p. 1399 - 1415

3
[ 74209-34-0 ]
[ 64-17-5 ]
[ 98-68-0 ]
N-(3-bromo-1H-7-indazolyl)-4-methoxybenzenesulfonamide [ No CAS ]
N-(3-bromo-4-ethoxy-1H-7-indazolyl)-4-methoxybenzenesulfonamide [ No CAS ]

Reference： [1]Tetrahedron,2005,vol. 61,p. 8218 - 8225
[2]Synthetic Communications,2011,vol. 41,p. 999 - 1005

4
[ 120-35-4 ]
[ 98-68-0 ]
3-(4-Methoxy-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine; In ethyl acetate;	Example 121 3-(4-Methoxy-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide A mixture of 4-methoxybenzenesulfonyl chloride (2.21 g, 10.0 mmol), 3-amino-4-methoxy-N-phenyl-benzamide (2.43 g, 10.0 mmol) and pyridine (25 mL) was allowed to stand at room temperature until thin layer chromatography indicated the reaction to be complete. The mixture was then partitioned between water (400 mL) and ethyl acetate (400 mL). The layers were separated and the organic layer washed with water (2*400 mL), 1N HCL (100 mL), and brine (100 mL) dried (magnesium sulfate), filtered and stripped of solvent. Trituration of the residue in hexanes/ethyl acetate (1:1) and filtration afforded the product (3.754 g); m.p. 184-186 C. Calculated for C21H20N2O5S: C, 61.15; H, 4.89; N, 6.79. Found: C, 61.20; H, 5.03; N, 6.78.

Reference： [1]Patent: US6268387,2001,B1

5
[ 1185265-52-4 ]
[ 98-68-0 ]
[ 350800-81-6 ]
[ 1185265-19-3 ]

Yield	Reaction Conditions	Operation in experiment
	In pyridine;	N-{6-[7-(2,2-Dimethyl-propionyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl}-4-methoxy-benzenesulfonamide. Substituting N-(6-bromo-1H-indol-4-yl)-4-methoxy-benzenesulfonamide (prepared by treatment of <strong>[350800-81-6]6-bromo-1H-indol-4-ylamine</strong> with 4-methoxy-benzenesulfonyl chloride in pyridine) for 6-bromo-2,2-dimethyl-4H-benzo[1,4]oxazin-3-one. MP=231-233 C, (M+H)+=504.

Reference： [1]Patent: US2009/215724,2009,A1

6
[ 98-68-0 ]
[ 350800-81-6 ]
[ 1185265-52-4 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine;	N-{6-[7-(2,2-Dimethyl-propionyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl}-4-methoxy-benzenesulfonamide. Substituting N-(6-bromo-1H-indol-4-yl)-4-methoxy-benzenesulfonamide (prepared by treatment of <strong>[350800-81-6]6-bromo-1H-indol-4-ylamine</strong> with 4-methoxy-benzenesulfonyl chloride in pyridine) for 6-bromo-2,2-dimethyl-4H-benzo[1,4]oxazin-3-one. MP=231-233 C, (M+H)+=504.

Reference： [1]Patent: US2009/215724,2009,A1 .Location in patent: Page/Page column 27

7
[ 98-68-0 ]
[ 120068-37-3 ]
[ 1225373-73-8 ]

Reference： [1]Journal of Chemical Research,2010,p. 92 - 94

8
[ 4771-49-7 ]
[ 98-68-0 ]
[ 1356240-02-2 ]

Reference： [1]Journal of Agricultural and Food Chemistry,2013,vol. 61,p. 5696 - 5705

9
[ 1455-20-5 ]
[ 98-68-0 ]
2-n-butyl-4-(4-methoxyphenyl)thiophene [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98.3%	With bis(benzonitrile)palladium(II) dichloride; tributylphosphine; 25,26,27,28-tetrakis(hydroxy)calix[4]arene; sodium carbonate; In 1,4-dioxane; at 100℃; for 20h;Inert atmosphere;	The synthesis reactor was charged with lmmo 1 compound of formula (I) and 2 mmo 1 compound of formula (II), followed by the addition of 4 ml of solvent 1, 4-dioxane and 5 mmol of sodium carbonate were added, and 0.07 mmol of Pd (PhCN)2Cl2 and 80 mg of a cup having a mass ratio of 1: 0.8 were added with stirring [4] a mixture of aromatic hydrocarbons and tributylphosphine, followed by argon-vacuum evacuation for three times, followed by sealing and stirring Gradually warm to l00 C reaction 20h, after the completion of the reaction to cool to room temperature, the mixture was filtered, steamed, after silica gel column chromatography To give a compound of formula (III) in a yield of 98.3% and a purity of 98.9% (HPLC).

Reference： [1]Patent: CN103980247,2016,B .Location in patent: Paragraph 0036-0038
[2]Chemical Science,2013,vol. 5,p. 392 - 396

10
[ 3095-48-5 ]
[ 98-68-0 ]
[ 1616605-04-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 3100 - 3103
[2]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 3100 - 3103

11
[ 92914-74-4 ]
[ 98-68-0 ]
N-isoxazolo[5,4-b]pyridin-3-yl-4-methoxybenzenesulfonamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With pyridine; In tetrahydrofuran; at 60 - 65℃; for 0.25h;Microwave irradiation;	General procedure: To a solution of <strong>[92914-74-4]3-aminoisoxazolo[5,4-b]pyridine</strong>(1) (1.35 g, 0.01 mol) in 100 mL of tetrahydrofurane tetrahydrofurane,a few drops of anhydrous pyridine and 0.01mol of the appropriate arylsulfonyl chlorides: benzene-,4-bromobenzene-, 4-chlorobenzene-, ptoluene-and 4-methoxybenzenesulfonyl chlorideswere added. The reaction mixture was heated underreflux while being stirred in the microwave reactorin an aluminum bath at 60-65OC for 15 min (3 5min with 5 min breaks) at microwave power P = 240W. The solvent was evaporated under vacuum andthe residue obtained was triturated with water, filtered,dried and crystallized from ethanol.

Reference： [1]Acta poloniae pharmaceutica,2015,vol. 72,p. 727 - 735

12
[ 4265-25-2 ]
[ 98-68-0 ]
3-((4-methoxyphenyl)thio)-2-methylbenzofuran [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
70%	With triphenylphosphine; potassium iodide; In ethanol; at 100℃; for 24h;Sealed tube;	General procedure: 2-substituted benzofurans (0.5 mmol), aryl sulfonyl chloride (0.6 mmol), PPh3 (262 mg, 1.0 mmol), KI (17 mg, 0.1 mmol) or KI (42 mg, 0.25 mmol) and EtOH (1.0 mL) were mixed in a sealed tube. The mixture was stirred at 90 C or 100 C for 12 hours or 24 hours. Then, the solvent was evaporated under reduced pressure and the residue was purified by silica gel column chromatography to afford the pure product.

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 5330 - 5333

13
[ 6174-86-3 ]
[ 98-68-0 ]
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzenesulfonate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%	With triethylamine; In tetrahydrofuran; at 20℃; for 4h;	General procedure: Coumarin sulfonates 1-38 were synthesized by reactingdifferent hydroxylated coumarin derivatives (1 mmol) withcommercially available sulfonyl chlorides derivatives (1.2 mmol) inTHF (15 mL) and triethyl amine (1 mmol) was used as base. Reactionmixture was stirred for 4 h at room temperature to afford avariety of coumarin sulfonate esters 1e38. TLC monitoring wasused to determine the progress of the reaction. After the completionof reaction, THF was evaporated under reduced pressure andthe solid product obtained was washed with distilled water anddried under vacuum. The products were recrystallized in methanoland gave good yields. All the synthetic compounds 1-38 werecharacterized by different spectroscopic techniques such as EI-MS,HREI-MS, 1H-NMR, and 13C-NMR.

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 131,p. 29 - 47

14
[ 98-68-0 ]
[ 56293-29-9 ]
12-N-(4-methoxybenzenesulfonyl)aloperine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium carbonate; In dichloromethane; at 0 - 20℃;	General procedure: At 0 ° C,Take buprofezin(1) 0.5 g (0.002 mol)Was added to 20 ml of dichloromethane, And then to the reaction solution 1.8 g (0.006 mol) of anhydrous potassium carbonate and the substituted benzenesulfonyl chloride or benzoyl chloride (0.0018 mol) were successively added, and the mixture was stirred at room temperature mix. TLC was detected until the reaction was complete. Organic phase concentrated evaporated, add methylene chloride solvent dissolved, followed by water, saturated salt water washing. Drying the dichloromethane layer and evaporating the solvent with a rotary evaporator to obtain a crude product of a 12-N acyl or sulfonylsuccinate derivative, Add 20ml methylene chloride solvent dissolved, mixed with silica gel, and then by column chromatography separation, to be 12-N-acyl or sulfonyl-podic acid pure 3Or 4.

Reference： [1]Patent: CN106892920,2017,A .Location in patent: Paragraph 0117; 0118; 0119; 0153; 0154; 0155

15
[ 98-68-0 ]
[ 5294-61-1 ]
N-(2,6-dimethylphenyl)-2-(4-((4-methoxyphenyl)sulfonyl)piperazin-1-yl)acetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With triethylamine; In dichloromethane; at 25℃; for 8.0h;	General procedure: An equimolar mixture of N-(2,6-dimethy lphenyl)-2-(piperazin-1-yl)acetamide 4 (0.001 mol) and different substituted benzene sulfonyl chlorides 5a-e (0.001 mol) in methylene dichloride were stirred for about 8 h in presence of triethylamine at 25oC. The completion of the reaction was checked by TLC. Then it was poured into ice-cold water and extracted with MDC. The organic layer was washed with brine solution, dried over anhydrous sodium sulphate and concentrated under reduced pressure to get piperazine sulphonamide derivatives 6a-e in high yield.

Reference： [1]Oriental Journal of Chemistry,2019,vol. 35,p. 157 - 166

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Isomers

Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Nomenclature of Ethers ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Ethers ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reimer-Tiemann Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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[ 98-68-0 ]

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H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 98-68-0 ] {[proInfo.proName]}

Quality Control of [ 98-68-0 ]

Related Doc. of [ 98-68-0 ]

Product Details of [ 98-68-0 ]

Calculated chemistry of [ 98-68-0 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 98-68-0 ]

Application In Synthesis of [ 98-68-0 ]

[ 98-68-0 ] Synthesis Path-Upstream 1~1

[ 98-68-0 ] Synthesis Path-Downstream 1~15

Technical Information

Related Functional Groups of [ 98-68-0 ]

Aryls

Chlorides

Ethers

Precautionary Statements-General

Prevention

Response

Storage

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Physical hazards

Health hazards

Environmental hazards

Inquiry

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[ 98-68-0 ]