dihydroxypropanedioic acid

• ChemBase ID: 127043
• Molecular Formular: C3H4O6
• Molecular Mass: 136.06026
• Monoisotopic Mass: 136.00078785
• SMILES: C(=O)(C(C(=O)O)(O)O)O
• Canonical SMILES: OC(=O)C(C(=O)O)(O)O
• InChI: InChI=1S/C3H4O6/c4-1(5)3(8,9)2(6)7/h8-9H,(H,4,5)(H,6,7)
• InChIKey: VUCKYGJSXHHQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxypropanedioic acid
• IUPAC Traditional name: dihydroxymalonic acid
• Synonyms: Dihydroxypropanedioic acid; Mesoxalic acid monohydrate; Oxomalonic acid monohydrate; Ketomalonic acid monohydrate; Dihydroxymalonic acid

Database IDs

• CAS Number: 560-27-0
• PubChem SID: 162221366
• PubChem CID: 68412
• Chemspider ID: 61695
• Wikipedia Title: Dihydroxymalonic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.7318885
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.1034226
• LogD (pH = 7.4): -7.8668385
• Log P: -1.0837705
• Molar Refractivity: 21.8684 cm^3
• Polarizability: 9.126802 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119–120 °C