2-hydroxy-2-(phenylformamido)acetic acid

• ChemBase ID: 104862
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: OC(NC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
• InChIKey: GCWCVCCEIQXUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(phenylformamido)acetic acid
• IUPAC Traditional name: α-hydroxybenzoylglycine
• Synonyms: (Benzoylamino)hydroxyacetic acid; α-Hydroxyhippuric acid; α-HYDROXYHIPPURIC ACID; (苯甲酰胺)羟基乙酸; α-羟基马尿酸

Database IDs

• CAS Number: 16555-77-4
• EC Number: 240-619-5
• MDL Number: MFCD00004228
• PubChem SID: 24853410; 162092327
• PubChem CID: 450272

CALCULATED PROPERTIES

• Acid pKa: 2.9734108
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.249944
• LogD (pH = 7.4): -3.2408602
• Log P: 0.2368058
• Molar Refractivity: 47.3161 cm^3
• Polarizability: 18.084507 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CONHCH(OH)CO2H

DETAILS

MP Biomedicals - 02157449

([Benzoylamino]hydroxyacetic acid)
White to light yellow powder

Sigma Aldrich - 223875

Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 223875.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.