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[ CAS No. 1711-05-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

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2D 3D

Chemical Structure| 1711-05-3

Chemical Structure| 1711-05-3

Structure of 1711-05-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1711-05-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1711-05-3 ]

SDS Specification

Alternatived Products of [ 1711-05-3 ]

Product Citations

Product Details of [ 1711-05-3 ]

CAS No. :	1711-05-3	MDL No. :	MFCD00000673
Formula :	C₈H₇ClO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RUQIUASLAXJZIE-UHFFFAOYSA-N
M.W :	170.59	Pubchem ID :	74374
Synonyms :

Calculated chemistry of [ 1711-05-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.12
TPSA :	26.3 ?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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.149 mg/ml ; 0.000872 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.104 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.141 mg/ml ; 0.000824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Safety of [ 1711-05-3 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314-H335	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1711-05-3 ]

* 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 [ 1711-05-3 ]

[ 1711-05-3 ] Synthesis Path-Downstream 1~2

1
[ 492-30-8 ]
[ 1711-05-3 ]
3,5-di-O-(3-methoxybenzoyl)-2-C-methyl-D-ribono-γ-lactone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
40%	With triethylamine; In ethyl acetate; for 2h;Cooling with ice;	The 2-C-methyl-D- ribotide -1,4-lactone (1.62g, 10mmoL) suspended in 40 ml of ethyl acetate, under the condition of ice bath, by adding 3-methoxy benzoyl chloride (3.40g, 20mmoL, 2eq), slowly add triethylamine (3.0 ml, 22mmoL, 2.2eq), 2 hours to drop end, stirring overnight. Filtering, with 20 ml ethyl acetate wash the filter cake, combined with the phase, with saturated sodium bicarbonate, 1M dilute hydrochloric acid and saturated salt water washing, drying by anhydrous magnesium sulphate. Concentrated after filtering, column separation to obtain 1.72g colorless oily, yield 40percent.
	With triethylamine; In ethyl acetate;Cooling with ice;	General procedure: General procedure (A) for the acylation: 2-C-methyl-D-ribono-gamma-lactone 1 (1.62 g, 10.0 mmol) was suspended in ethyl acetate (20 mL), followed by the addition of acyl chloride (2.6 g, 20 mmol, 2 eq) under ice bath. To this solution was slowly added triethylamine (3.0 mL, 22 mmol, 2.2 eq), and the reaction mixture was stirred overnight. The insoluble substance was filtrated away, and washed with ethyl acetate (20 mL). The combined filtrate was washed with saturated NaHCO3 solution (20 mL), 1 M HCl (20 mL x 2) and brine (20 mL), respectively, then dried over Na2SO4 and concentrated. The obtained residue was purified by silca column chromatography or slurryed with toluene/petroleum ether to afford 2.

Reference： [1]Patent: CN105693661,2016,A .Location in patent: Paragraph 0136; 0137; 0138; 0139
[2]Tetrahedron Letters,2018,vol. 59,p. 1473 - 1475

2
[ 116668-47-4 ]
[ 1711-05-3 ]
C₁₉H₁₅NO₄ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 7697 - 7707

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Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Nomenclature of Ethers ? 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 ? Rosenmund Reduction ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 1711-05-3 ]

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Code	Phrase
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P321
P322
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P401
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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Environmental hazards
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H400	Very toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
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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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