Phenylacetylglycine
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Basic information
- CAS
500-98-1- Standard SMILES
O=C(O)CNC(=O)Cc1ccccc1- InChIKey
UTYVDVLMYQPLQB-UHFFFAOYSA-N- Molecular formula
- C10H11NO3
- Average molar mass
- 193.2 g/mol
- Monoisotopic mass
- 193.07389321
Overview
Phenylacetylglycine is a N-acylglycine that is glycine substituted on nitrogen with a phenylacetyl group. It has a role as a mouse metabolite and a human metabolite. It is a N-acylglycine, a monocarboxylic acid and a monocarboxylic acid amide. It is a conjugate acid of a phenylacetylglycine(1-).
Names & identifiers
- Preferred name
- Phenylacetylglycine
- IUPAC
- 2-[(2-phenylacetyl)amino]acetic acid
- English name
- PHENACETURIC ACID
- Molecular formula
- C10H11NO3
- Molecular weight
- 193.2
Names & synonyms
Phenaceturic acidPhenylacetylglycine500-98-12-(2-Phenylacetamido)Acetic AcidN-PhenylacetylglycinePhenacetylglycineN-(Phenylacetyl)glycineN-PhenacetylglycineGlycine, N-(phenylacetyl)-2-[(2-phenylacetyl)amino]acetic acidO134PDX2SPCHEBI:27480
Show more names
Phenylalanine metabolismBenzylpenicillin Sodium Impurity HAI3-23422Phenaturic acidPHENYLAC-GLYCINE
DTXSID40198177NSC-92778NSC-4084242-((2-phenylacetyl)amino)acetic acidRefChem:861698DTXCID70120668207-916-1Phenylac-Gly-OH
Database identifiers
- CAS
500-98-1- PubChem CID
- 68144
- DTXSID
DTXSID40198177- ChEMBL
CHEMBL458497- ChEBI
CHEBI:27480- UNII
- O134PDX2SP
- EC Number
- 207-916-1
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 209
Experimental & physicochemical properties
Solubility7.3 mg/mL at 11 °C
Physical DescriptionSolid
Collision Cross Section147.23 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physicochemical properties
- Melting point
- 144 °C · 144°C
- Boiling point
- 476.5 · 476.5±38.0 °C(Predicted)
- Density
- 1.239 · 1.239±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Methanol (Slightly)
- pka
- 3.48 · 3.48±0.10(Predicted)
- form
- Solid
- color
- White to Off-White
- Major Application
- clinical testing
- InChI
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
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- wgk
- WGK 3
- hs_code
- 2924297099
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesA metabolite of carboxylic acid.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: A N-acylglycine that is glycine substituted on nitrogen with a phenylacetyl group.
Related reactions
3 records
Compound notes
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