2-Methylhippuric Acid
Basic information
- CAS
42013-20-7- Standard SMILES
Cc1ccccc1C(=O)NCC(=O)O- InChIKey
YOEBAVRJHRCKRE-UHFFFAOYSA-N- Molecular formula
- C10H11NO3
- Average molar mass
- 193.2 g/mol
- Monoisotopic mass
- 193.07389321
Overview
O-methylhippuric acid is an N-acylglycine that is the ortho-methyl derivative of hippuric acid. It has a role as a metabolite.
Names & identifiers
- Preferred name
- 2-Methylhippuric Acid
- IUPAC
- 2-[(2-methylbenzoyl)amino]acetic acid
- English name
- 2-METHYLHIPPURIC ACID
- Molecular formula
- C10H11NO3
- Molecular weight
- 193.2
Names & synonyms
2-Methylhippuric acid42013-20-7N-(o-Toluoyl)glycineo-Toluric acidN-(2-Methylbenzoyl)glycineo-Methylhippuric acidGlycine, N-(2-methylbenzoyl)-2-[(2-Methylphenyl)Formamido]Acetic Acidortho-methylhippuric acidJ043BCI40ZDTXSID60194818NSC-163983
Show more names
NSC 163983o-methylhippuricaciORTHO-METHYLHIPPURICACIDN-(o-Toluoyl)glycine >2-METHYLHIPPURIC ACID 98%2-Methylhippuric acid,98%
CHEBI:684552-((2-methylphenyl)formamido)acetic acidRefChem:4760672-MHADTXCID00117309255-622-72-(2-Methylbenzamido)acetic acid2-Methyl Hippuric Acid
Database identifiers
- CAS
42013-20-7- PubChem CID
- 91637
- DTXSID
DTXSID60194818- ChEMBL
CHEMBL457228- ChEBI
CHEBI:68455- UNII
- J043BCI40Z
- EC Number
- 255-622-7
- Nikkaji
- J47.329D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
Solubility>29 [ug/mL] (The mean of the results at pH 7.4)
Physical DescriptionSolid
Collision Cross Section
156.6 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
153.1 Ų [M-H]-
Physicochemical properties
- Melting point
- 161 · 161-164 °C (lit.)
- Boiling point
- 329.41 °C · 329.41°C (rough estimate)
- Density
- 1.2307 · 1.2307 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.71 · 3.71±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.
Warning
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (25%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2924297099
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesThe main metabolite of o-xylene.
General Description2-Methylhippuric acid is also known as o-methylhippuric acid and its determination in urine by gas chromatography was reported. It is the urinary metabolic biomarker for the diagnosis of human Hepatitis B virus.
Additional notes
DefinitionChEBI: An N-acylglycine that is the ortho-methyl derivative of hippuric acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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