3-(4-hydroxyphenyl)-2-oxopropanoic acid

• ChemBase ID: 5356
• Molecular Formular: C9H8O4
• Molecular Mass: 180.15742
• Monoisotopic Mass: 180.04225874
• SMILES: O=C(Cc1ccc(cc1)O)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(=O)C(=O)O
• InChI: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
• InChIKey: KKADPXVIOXHVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-oxopropanoic acid
• IUPAC Traditional name: 4-hydroxyphenylpyruvic acid; 3-(p-hydroxyphenyl)pyruvate
• Synonyms: 4-Hydroxyphenylpyruvate; p-Hydroxyphenylpyruvic acid; p-Hydroxyphenylpyruvate; 4-Hydroxyphenylpyruvic acid; 3-(4-HYDROXY-PHENYL)PYRUVIC ACID; 4-Hydroxyphenylpyruvic acid; 3-(4-Hydroxyphenyl)-2-oxopropanoic acid; p-HYDROXYPHENYLPYRUVIC ACID; 4-Hydroxyphenylpyruvic acid; 对羟基苯丙酮酸; 4-羟苯基丙酮酸

Database IDs

• CAS Number: 156-39-8
• EC Number: 205-852-9
• MDL Number: MFCD00002591
• Beilstein Number: 2691632
• PubChem SID: 160968785; 99444189; 24847164
• PubChem CID: 979
• CHEBI ID: 15999
• CHEMBL: 607712
• Chemspider ID: 954
• DrugBank ID: DB07718
• KEGG ID: C01179
• Wikipedia Title: 4-Hydroxyphenylpyruvic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.914967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94287264
• LogD (pH = 7.4): -1.8906404
• Log P: 1.5966485
• Molar Refractivity: 44.6925 cm^3
• Polarizability: 17.108133 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.12
• LOG S: -2.08
• Solubility (Water): 1.49e+00 g/l

PROPERTIES

Physical Property

• Apperance: off-white to tan crystalline
• Melting Point: 219-220 °C (dec.)(lit.); 219-220°C (decomposes)

Safety Information

• Storage Condition: 0°C
• RTECS: UZ1000000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 98%; 98-100%
• Type: Grade II
• Linear Formula: HOC6H4CH2COCO2H

DETAILS

MP Biomedicals - 02100434

Off-white to tan crystals
Purity: 98-100%
Enzyme inhibitor

DrugBank - DB07718

Drug information: experimental

Sigma Aldrich - 114286

Packaging
1, 5 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. 114286.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.