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2-Methylhippuric acid

2-Methylhippuric acid structure

CAS No:
42013-20-7
Formula:
C10H11NO3
Chemical Name:
2-Methylhippuric acid
Synonyms:
Glycine,N-(2-methylbenzoyl)-;N-(2-Methylbenzoyl)glycine;o-Toluric acid;o-Methylhippuric acid;2-Methylhippuric acid;NSC 163983;(2-Methyl-benzoylamino)-acetic acid;2-[(2-Methylbenzoyl)amino]acetic acid;2-[(2-Methylphenyl)formamido]acetic acid
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

2-(2-Methylbenzamido)acetic acid is a metabolite detected in urine.

Solid

O-methylhippuric acid is an N-acylglycine that is the ortho-methyl derivative of hippuric acid. It has a role as a metabolite.|2-Methylhippuric Acid is an isoform of methylhippuric acid where the methyl and glycine groups are bound to carbon-1 and carbon-2 on the benzene ring, respectively. Since 2-methylhippuric acid (2-MHA) is a metabolite of o-xylene, the measurement of 2-MHA in urine may be correlated to a subject's level of xylene exposure.

2-Methylhippuric acid Basic Attributes

Molecular Weight：

193.2

Exact Mass：

193.20

EC Number：

255-622-7

UNII：

J043BCI40Z

NSC Number：

163983

DSSTox ID：

DTXSID60194818

NCI Thesaurus Code：

C173416

HScode：

2924299090

Characteristics

PSA：

66.4 Å²

Density：

1.229 g/cm3

Melting Point：

165 °C

Boiling Point：

329.41°C (rough estimate)

Flash Point：

207.3ºC

Water Solubility：

>29 [ug/mL]

Collision Cross Section：

156.6 Å² [M+Na]+ [CCS Type: DT, Method: stepped-field]|153.65 Å² [M-H]- [CCS Type: DT, Method: stepped-field]|153.1 Å² [M-H]-

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

37/39-26

Marks：

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

2-methylhippuric acid

2-Methylhippuric acid Use and Manufacturing

The main metabolite of o-xylene.

Computed Properties

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
Heavy Atom Count:14
Complexity:227
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2-METHYLHIPPURIC ACID

CAS No.: 42013-20-7

Content: 99.00%

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