2-oxopropanedioic acid

• ChemBase ID: 3250
• Molecular Formular: C3H2O5
• Molecular Mass: 118.04498
• Monoisotopic Mass: 117.99022316
• SMILES: OC(=O)C(=O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)C(=O)O
• InChI: InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)
• InChIKey: XEEVLJKYYUVTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxopropanedioic acid
• IUPAC Traditional name: α-ketomalonic acid; mesoxalic acid
• Synonyms: Alpha-Ketomalonic Acid; Ketomalonic acid; Oxomalonic acid; Alpha-ketomalonic acid; 2-Oxopropanedioic acid; Mesoxalic acid

Database IDs

• CAS Number: 473-90-5
• PubChem SID: 160966692; 46504627
• PubChem CID: 10132
• CHEBI ID: 30842
• Chemspider ID: 9727
• DrugBank ID: DB03589
• KEGG ID: C00830
• Wikipedia Title: Mesoxalic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5608712
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.0868196
• LogD (pH = 7.4): -7.00346
• Log P: 0.025468098
• Molar Refractivity: 19.7846 cm^3
• Polarizability: 7.86264 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.43
• LOG S: -0.91
• Solubility (Water): 1.45e+01 g/l

DETAILS

DrugBank - DB03589

Drug information: experimental