Basic information
- CAS
27115-50-0- Standard SMILES
Cc1ccc(C(=O)NCC(=O)O)cc1- InChIKey
NRSCPTLHWVWLLH-UHFFFAOYSA-N- Molecular formula
- C10H11NO3
- Average molar mass
- 193.2 g/mol
- Monoisotopic mass
- 193.07389321
Overview
P-methylhippuric acid is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has a role as a metabolite.
Names & identifiers
- Preferred name
- p-Methylhippuric Acid
- IUPAC
- 2-[(4-methylbenzoyl)amino]acetic acid
- English name
- 4-Methylhippuric acid
- Molecular formula
- C10H11NO3
- Molecular weight
- 193.2
Names & synonyms
4-Methylhippuric acid27115-50-0N-(4-Methylbenzoyl)glycinep-Methylhippuric acidGlycine, N-(4-methylbenzoyl)-Hippuric acid, p-methyl-2-[(4-Methylphenyl)Formamido]Acetic Acid9QOX0DSK6FDTXSID00181580para-methylhippuric acidNSC-126814CHEBI:68552
Show more names
NSC 126814NSC 126814-d7p-methylhippuricaciPARA-METHYLHIPPURICACIDN-(p-Toluoyl)glycine>Hippuric acid, p-methyl-
2-((4-methylphenyl)formamido)acetic acidRefChem:525601CHEBI:68452DTXCID40104071248-231-8p-Toluric acidN-(p-Toluoyl)glycine4-methyl hippuric acid
Database identifiers
- CAS
27115-50-0- PubChem CID
- 97479
- DTXSID
DTXSID00181580- ChEMBL
CHEMBL274877- ChEBI
CHEBI:68552- UNII
- 9QOX0DSK6F
Properties
Computed structural properties
- XLogP
- 1.7
- 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
- 219
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 163 · 163-165 °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
- 3.72 · 3.72±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- InChI
- 1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
- InChIKey
- NRSCPTLHWVWLLH-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)C(=O)NCC(O)=O
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
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (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
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesA substituted hippurate analog as substrate and inhibitor of peptidylglycine α-hydroxylating monooxygenase (PHM).
General Description4-Methylhippuric acid is the major metabolite of xylene and has been determined in urine by gas chromatography.
Upstream & downstream products
Upstream raw materials
Suppliers92 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
Related reactions
2 records
Compound notes
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