2-Methyl Hippuric Acid

CAT: 0024-sc-220747Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-220747Size:1 g

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CAS Number

42013-20-7

Chemical Information

2-Methylhippuric Acid

O-methylhippuric acid is an N-acylglycine that is the ortho-methyl derivative of hippuric acid. It has a role as a metabolite.

CAS Number	42013-20-7
PubChem CID	91637
IUPAC Name	2-[(2-methylbenzoyl)amino]acetic acid
Molecular Formula	C10H11NO3
Molecular Weight	193.20
XLogP	0.7
Topological Polar Surface Area	66.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	227

SMILES

CC1=CC=CC=C1C(=O)NCC(=O)O

InChI

InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)

InChIKey

YOEBAVRJHRCKRE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 42013-20-7

CID: 91637

Formula: C10H11NO3

MW: 193.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	193.20
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	193.07389321
Monoisotopic Mass	193.07389321
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	227
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes