CAS 4165-96-2 | 3-Phenylglutaric acid | CAS Number 4165-96-2

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4165-96-2 | 3-Phenylglutaric acid

CAS No: 4165-96-2 Catalog No: AG003JVO MDL No:MFCD00002718

Product Description

Catalog Number:

AG003JVO

Chemical Name:

3-Phenylglutaric acid

CAS Number:

4165-96-2

Molecular Formula:

C11H12O4

Molecular Weight:

208.2106

MDL Number:

MFCD00002718

IUPAC Name:

3-phenylpentanedioic acid

InChI:

InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)

InChI Key:

RZOKZOYSUCSPDF-UHFFFAOYSA-N

SMILES:

OC(=O)CC(c1ccccc1)CC(=O)O

EC Number:

224-016-4

Properties

Complexity:

215

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

208.074g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

208.213g/mol

Monoisotopic Mass:

208.074g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.1

Literature

Title	Journal
Dimethyl 3-phenyl-penta-nedioate.	Acta crystallographica. Section E, Structure reports online 20101201
SAR and X-ray. A new approach combining fragment-based screening and rational drug design: application to the discovery of nanomolar inhibitors of Src SH2.	Journal of medicinal chemistry 20020606