Methyl 6-Chloroindole-2-carboxylate - CAS 98081-84-6

Catalog:	BB042111
Product Name:	Methyl 6-Chloroindole-2-carboxylate
CAS:	98081-84-6
Synonyms:	6-chloro-1H-indole-2-carboxylic acid methyl ester; methyl 6-chloro-1H-indole-2-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	methyl 6-chloro-1H-indole-2-carboxylate
Description:	Methyl 6-Chloroindole-2-carboxylate (CAS# 98081-84-6) is a useful research chemical.
Molecular Weight:	209.63
Molecular Formula:	C10H8ClNO2
Canonical SMILES:	COC(=O)C1=CC2=C(N1)C=C(C=C2)Cl
InChI:	InChI=1S/C10H8ClNO2/c1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9/h2-5,12H,1H3
InChI Key:	HHDCCGVOJXWGEU-UHFFFAOYSA-N
Boiling Point:	365.5 °C at 760 mmHg
Density:	1.381 g/cm³
Storage:	Keep in dark place, Sealed in dry, 2-8 °C
LogP:	2.60790

Publication Number	Title	Priority Date
EP-3389664-A1	Caffeine inhibitors of mthfd2 and uses thereof	20151214
US-2018370972-A1	Caffeine inhibitors of mthfd2 and uses thereof	20151214
WO-2017106352-A1	Caffeine inhibitors of mthfd2 and uses thereof	20151214
WO-2011106650-A2	Novel p53-mdm2/p53-mdm4 antagonists to treat proliferative disease	20100227
TW-201103931-A	Azetidinyl diamides as monoacylglycerol lipase inhibitors	20090422

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Carbonyl Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	234
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	209.0243562
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	209.0243562
Rotatable Bond Count:	2
Topological Polar Surface Area:	42.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1