[ CAS No. 87802-11-7 ]

Name: 87802-11-7|Methyl 5-chloro-1H-indole-2-carboxylate|98%
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COA NMR CNMR HPLC LC-MS

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Product Details of [ 87802-11-7 ]

CAS No. :	87802-11-7	MDL No. :	MFCD04972050
Formula :	C₁₀H₈ClNO₂	Boiling Point :	365.5°C at 760 mmHg
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	209.63 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 87802-11-7 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.59
TPSA :	42.09 Å²

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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.86
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.109 mg/ml ; 0.000519 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0829 mg/ml ; 0.000395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0218 mg/ml ; 0.000104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Safety of [ 87802-11-7 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 87802-11-7 ]

* 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 [ 87802-11-7 ]
Downstream synthetic route of [ 87802-11-7 ]

[ 87802-11-7 ] Synthesis Path-Upstream 1~2

1
[ 87802-11-7 ]
[ 59908-47-3 ]

Reference： [1] Patent: KR101725451, 2017, B1,

2
[ 87802-11-7 ]
[ 53590-49-1 ]

Reference： [1] Synlett, 2007, # 11, p. 1707 - 1710
[2] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 561 - 577

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[ 87802-11-7 ]

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Yield	Reaction Conditions	Operation in experiment
61%	With aluminium trichloride In dichloromethane at 20℃; for 24h;
33%	With iodine In neat (no solvent) at 20℃; for 1h;

Yield	Reaction Conditions	Operation in experiment
86%	With potassium carbonate In N,N-dimethyl-formamide at 50℃; for 13h;	1 Preparation of methyl 5-chloro-1-methyl-1H-indole-2-carboxylate 89 mg (0.42 mmol) of methyl 5-chloro-lH-indole-2-carboxylateAnd 174 mg (1.26 mmol) of potassium carbonate were dissolved in 2 ml of DMF, and 31 ul (0.50 mmol) of iodomethane was added,Add At 50 ° CStir for 13 hours.After completion of the reaction, the reaction mixture was extracted with 125 ml of ethyl acetate, washed with saturated sodium chloride and water, and dried over anhydrous sodium sulfate.The filtrate was concentrated under reduced pressure, and the residue was purified by column chromatography (normal hexane: ethyl acetate = 10: 1, v / v) to obtain 81 mg (0.36 mmol) of the title compound as a white solid in 86% yield.
	With potassium hydroxide In acetone at 0 - 20℃;
	With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 1h;

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 81 percent / sodium methoxide / methanol / 4 h / -10 °C 2: 84 percent / Rh₂(pbf)4 / toluene / 16 h / 60 °C
	Multi-step reaction with 2 steps 1: sodium; methanol / -10 °C 2: 5,5-dimethyl-1,3-cyclohexadiene / 2 h / 140 °C
	Multi-step reaction with 2 steps 1: sodium / methanol; dichloromethane / -78 - 20 °C 2: o-xylene / 0.83 h / 130 °C

Yield	Reaction Conditions	Operation in experiment
95%	With hydrazine hydrate In ethanol for 5h; Reflux;
	With hydrazine hydrate
	With hydrazine hydrate In methanol for 3h; Reflux;

[ CAS No. 87802-11-7 ]

Quality Control of [ 87802-11-7 ]

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