2-Chloro-3-(2-chloroethyl)-7-methoxyquinoline - CAS 73863-51-1

Catalog:	BB034942
Product Name:	2-Chloro-3-(2-chloroethyl)-7-methoxyquinoline
CAS:	73863-51-1
Synonyms:	2-chloro-3-(2-chloroethyl)-7-methoxyquinoline

Technical Data

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Computed Properties

IUPAC Name:	2-chloro-3-(2-chloroethyl)-7-methoxyquinoline
Description:	2-Chloro-3-(2-chloroethyl)-7-methoxyquinoline (CAS# 73863-51-1) is a useful research chemical.
Molecular Weight:	256.13
Molecular Formula:	C12H11Cl2NO
Canonical SMILES:	COC1=CC2=NC(=C(C=C2C=C1)CCCl)Cl
InChI:	InChI=1S/C12H11Cl2NO/c1-16-10-3-2-8-6-9(4-5-13)12(14)15-11(8)7-10/h2-3,6-7H,4-5H2,1H3
InChI Key:	PTQQTMBBFHOZTL-UHFFFAOYSA-N
Boiling Point:	384.7 °C at 760 mmHg
Density:	1.3 g/cm³
LogP:	3.67810

Publication Number	Title	Priority Date
US-2008221161-A1	Heterocyclic modulators of tgr5 for treatment of disease	20070209
WO-2008097976-A1	Heterocyclic modulators of tgr5 for treatment of disease	20070209

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Related Functional Groups

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[91092-92-1]
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[30740-95-5]
6,7-Dimethoxy-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid hydrochloride
[4965-34-8]
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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]; H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement:	P264, P264+P265, P270, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501
Signal Word:	Danger

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	255.0217694
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	255.0217694
Rotatable Bond Count:	3
Topological Polar Surface Area:	22.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4