3-hydroxy-2-oxopropanoic acid

• ChemBase ID: 2660
• Molecular Formular: C3H4O4
• Molecular Mass: 104.06146
• Monoisotopic Mass: 104.01095861
• SMILES: OCC(=O)C(=O)O
• Canonical SMILES: OCC(=O)C(=O)O
• InChI: InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)
• InChIKey: HHDDCCUIIUWNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-oxopropanoic acid
• IUPAC Traditional name: 3-hydroxypyruvic acid; β-hydroxypyruvate
• Synonyms: 3-Hydroxypyruvic Acid; Hydroxypyruvate; Hydroxypyruvic acid

Database IDs

• CAS Number: 1113-60-6
• PubChem SID: 160966109; 46508098
• PubChem CID: 964
• CHEBI ID: 30841
• Chemspider ID: 939
• DrugBank ID: DB02951
• KEGG ID: C00168
• Wikipedia Title: Hydroxypyruvic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5681386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5859387
• LogD (pH = 7.4): -4.2597237
• Log P: -0.75137407
• Molar Refractivity: 19.6919 cm^3
• Polarizability: 7.764196 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.43
• LOG S: 0.3
• Solubility (Water): 2.09e+02 g/l

DETAILS

DrugBank - DB02951

Drug information: experimental