Diethyl 2-(4-Chlorobenzamido)malonate - CAS 81918-01-6

Name: Diethyl 2-(4-Chlorobenzamido)malonate
Brand: BOC Sciences
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Catalog:	BB036730
Product Name:	Diethyl 2-(4-Chlorobenzamido)malonate
CAS:	81918-01-6
Synonyms:	2-[[(4-chlorophenyl)-oxomethyl]amino]propanedioic acid diethyl ester; diethyl 2-[(4-chlorobenzoyl)amino]propanedioate

Technical Data

IUPAC Name:	diethyl 2-[(4-chlorobenzoyl)amino]propanedioate
Description:	Diethyl 2-(4-Chlorobenzamido)malonate (CAS# 81918-01-6) is a reagent used in the synthesis of indole-based PPARγ ligands.
Molecular Weight:	313.73
Molecular Formula:	C14H16ClNO5
Canonical SMILES:	CCOC(=O)C(C(=O)OCC)NC(=O)C1=CC=C(C=C1)Cl
InChI:	InChI=1S/C14H16ClNO5/c1-3-20-13(18)11(14(19)21-4-2)16-12(17)9-5-7-10(15)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,16,17)
InChI Key:	KTKBMOLVXVIHQA-UHFFFAOYSA-N
Boiling Point:	458.625 °C at 760 mmHg
Density:	1.264 g/cm³
MDL:	MFCD09031363
LogP:	1.95550

Publication Number	Title	Priority Date
KR-20200091583-A	A process for preparing rebamipide	20190123
AU-2005304962-A1	Glycogen phosphorylase inhibitor compounds and pharmaceutical compositions thereof	20041109
AU-2005304962-B2	Glycogen phosphorylase inhibitor compounds and pharmaceutical compositions thereof	20041109
AU-2010200531-A1	Glycogen phosphorylase inhibitor compounds and pharmaceutical compositions thereof	20041109
EP-1812383-A1	Glycogen phosphorylase inhibitor compounds and pharmaceutical compositions thereof	20041109

Complexity:	362
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	313.0717003
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	313.0717003
Rotatable Bond Count:	8
Topological Polar Surface Area:	81.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6