[ CAS No. 18595-18-1 ] {[proInfo.proName]}

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2D 3D

Structure of 18595-18-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18595-18-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 18595-18-1 ]

SDS Specification

Alternatived Products of [ 18595-18-1 ]

Product Details of [ 18595-18-1 ]

CAS No. :	18595-18-1	MDL No. :	MFCD00025206
Formula :	C₉H₁₁NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	165.19	Pubchem ID :	-
Synonyms :

Calculated chemistry of [ 18595-18-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.09
TPSA :	52.32 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.52
Solubility :	4.94 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	7.46 mg/ml ; 0.0452 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.531 mg/ml ; 0.00321 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Safety of [ 18595-18-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 18595-18-1 ]

* 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.

Downstream synthetic route of [ 18595-18-1 ]

[ 18595-18-1 ] Synthesis Path-Downstream 1~5

1
[ 18595-18-1 ]
[ 586414-49-5 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 4066 - 4071

2
[ 18595-18-1 ]
[ 231958-04-6 ]

Reference： [1]Patent: US2012/184548,2012,A1

3
[ 18595-18-1 ]
[ 1019021-93-2 ]
[ 1426530-73-5 ]

Yield	Reaction Conditions	Operation in experiment
		Intermediate 1 B Methyl 3-(7-bromoimidazo[1 ,2-a]pyridine-3-carboxamido)-4- methylbenzoateA mixture comprising 7-bromoimidazo[1 ,2-a]pyridine-3-carboxylic acid (Intermediate 1 A step 3) (750 mg, 3.1 1 mmol) and thionyl chloride (5 ml, 68.5 mmol) under N2 was heated at reflux for 2hrs. The mixture was concentrated in vacuo and azeotroped with toluene. Methyl 3-amino-4-methylbenzoate (514 mg, 3.1 1 mmol) (pre-dried at 45C) was added followed by pyridine (5 ml) and the mixture was stirred at room temperature under N2 overnight. The reaction mixture was diluted with EtOAc and washed with sat. NaHC03, brine, H20, dried (MgS04) and concentrated in vacuo. Purification by chromatography on silica eluting with 50-100% EtOAc in iso-hexane afforded the title compound as an orange solid;LC-MS: Rt 0.94 mins; MS m/z 390/391/392 {M+H}+; Method 2minl_C_v0031 H NMR (400MHz, DMSO-d6) δ 10.0 (1 H, s), 9.4 (1 H, d), 8.6 (1 H, s), 8.2 (1 H, d), 8.0(1 H, d), 7.8 (1 H, d), 7.5 (1 H, d), 7.3 (1 H, d), 3.9 (3H, s), 2.4 (3H, s

Reference： [1]Patent: WO2013/30802,2013,A1 .Location in patent: Page/Page column 123

4
[ 18595-18-1 ]
[ 704-91-6 ]

Reference： [1]Dalton Transactions,2014,vol. 43,p. 16450 - 16458
[2]Patent: CN105693520,2016,A
[3]Patent: EP3067351,2016,A1
[4]Patent: CN108658947,2018,A

5
[ 29886-63-3 ]
[ 18595-18-1 ]
C₂₀H₁₇NO₃S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
47%	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 16.0h;	To a stirred solution of I (1.0 g, 4.9 mmol) in DMF (2 mL) was added HATU (2.3g, 6.1 mmol),DIPEA (1.6 mL, 9 mmol) and II (0.808 g, 4.9 mmol). The reaction mixture was allowed to stir at RT for16 h. Reaction was then diluted with water and extracted with ethyl acetate (50 mL x 3). Brine washingwas given to the organic layer and dried over Na2SO4. Combined organic layers were concentrated undervacuum and purified by using normal phase silica column chromatography to obtain III (0.815 g, 47%).LCMS: 352 [M+1]+

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2017,vol. 27,p. 2153 - 2160

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Isomers

Technical Information

? Acyl Group Substitution ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 18595-18-1 ]

Aryls

[ 18595-14-7 ]

Methyl 4-amino-3-methylbenzoate

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[ 41191-92-8 ]

Ethyl 3-amino-4-methylbenzoate

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Methyl 3-amino-2,4-dimethylbenzoate

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Ethyl 3-amino-4-methylbenzoate

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2-Amino-4-(methoxycarbonyl)benzoic acid

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Methyl 3-amino-2,4-dimethylbenzoate

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Amines

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Ethyl 3-amino-4-methylbenzoate

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2-Amino-4-(methoxycarbonyl)benzoic acid

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Methyl 3-amino-2,4-dimethylbenzoate

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P222	Do not allow contact with air.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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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
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H261	In contact with water releases flammable gas
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H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 18595-18-1 ] {[proInfo.proName]}

Quality Control of [ 18595-18-1 ]

Related Doc. of [ 18595-18-1 ]

Product Details of [ 18595-18-1 ]

Calculated chemistry of [ 18595-18-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 18595-18-1 ]

Application In Synthesis of [ 18595-18-1 ]

[ 18595-18-1 ] Synthesis Path-Downstream 1~5

Technical Information

Related Functional Groups of [ 18595-18-1 ]

Aryls

Esters

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 18595-18-1 ]