3-hydroxypentanedioic acid

• ChemBase ID: 4159
• Molecular Formular: C5H8O5
• Molecular Mass: 148.11402
• Monoisotopic Mass: 148.03717336
• SMILES: OC(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
• InChIKey: ZQHYXNSQOIDNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypentanedioic acid
• IUPAC Traditional name: 3-hydroxyglutaric acid
• Synonyms: 3-hydroxyglutaric acid; 3-Hydroxy-pentanedioic Acid; 2,4-Dideoxypentaric Acid; β-Hydroxyglutaric Acid

Database IDs

• CAS Number: 638-18-6
• PubChem SID: 160967591; 46508402
• PubChem CID: 181976

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5233998
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2257466
• LogD (pH = 7.4): -7.40284
• Log P: -1.0288179
• Molar Refractivity: 29.4995 cm^3
• Polarizability: 11.898145 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.17
• LOG S: 0.06
• Solubility (Water): 1.72e+02 g/l

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White to Pale Orange Solid
• Melting Point: 94-96°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

DrugBank - DB04594

Drug information: experimental