2-hydroxybutanoic acid

• ChemBase ID: 125271
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: O=C(O)C(O)CC
• Canonical SMILES: CCC(C(=O)O)O
• InChI: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
• InChIKey: AFENDNXGAFYKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybutanoic acid
• IUPAC Traditional name: α-hydroxybutyric acid
• Synonyms: alpha-hydroxybutyrate; 2-Hydroxybutyric acid

Database IDs

• CAS Number: 565-70-8
• PubChem SID: 162219621
• PubChem CID: 11266
• CHEBI ID: 1148
• CHEMBL: 567588
• Chemspider ID: 10792
• MeSH Name: 2-hydroxybutyric+acid
• Wikipedia Title: 2-Hydroxybutyric_acid

CALCULATED PROPERTIES

• Acid pKa: 3.9899988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4683932
• LogD (pH = 7.4): -3.1140854
• Log P: 0.05069288
• Molar Refractivity: 23.3638 cm^3
• Polarizability: 9.344846 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true