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3-Methylhippuric acid

3-Methylhippuric acid structure

CAS No:
27115-49-7
Formula:
C10H11NO3
Chemical Name:
3-Methylhippuric acid
Synonyms:
Glycine,N-(3-methylbenzoyl)-;Hippuric acid,m-methyl-;Hippuric acid,3-methyl-;N-(3-Methylbenzoyl)glycine;m-Methylhippuric acid;m-Toluric acid;3-Methylbenzoylglycine;3-Methylhippuric acid;NSC 201735;(3-Methyl-benzoylamino)-acetic acid;2-[(3-Methylbenzoyl)amino]acetic acid;2-[(3-Methylphenyl)formamido]acetic acid
Categories:
Chemical Reagents > Organic Reagents

Description

WHITE CRYSTALLINE POWDER

Solid

M-methylhippuric acid is an N-acylglycine that is the 3-methyl derivative of hippuric acid. It has a role as a metabolite. It derives from a N-benzoylglycine.|3-Methylhippuric Acid is an isoform of methylhippuric acid where the methyl and glycine groups are bound to carbon-1 and carbon-3 on the benzene ring, respectively. Since 3-methylhippuric acid (3-MHA) is a metabolite of m-xylene, the measurement of 3-MHA in urine may be correlated to a subject's level of xylene exposure.

3-Methylhippuric acid Basic Attributes

Molecular Weight：

193.2

Exact Mass：

193.20

UNII：

W60W59C1G5

NSC Number：

201735

DSSTox ID：

DTXSID90181579

NCI Thesaurus Code：

C173423

HScode：

2924299090

Characteristics

PSA：

66.40000

XLogP3：

1.20030

Appearance：

White solid.

Density：

1.229 g/cm3

Melting Point：

138-140 °C(lit.)

Boiling Point：

329.41°C (rough estimate)

Flash Point：

206.9ºC

Vapor Pressure：

9.41E-08mmHg at 25°C

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：

3-methylhippuric acid

3-Methylhippuric acid Use and Manufacturing

Α substituted hippurate analog as substrates and inhibitor of peptidylglycine α-hydroxylating monooxygenase (PHM).

Computed Properties

Molecular Weight:193.20
XLogP3:1.6
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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