calcium 2-hydroxybutanedioate

• ChemBase ID: 126347
• Molecular Formular: C4H4CaO5
• Molecular Mass: 172.14956
• Monoisotopic Mass: 171.96846421
• SMILES: [Ca+2].[O-]C(=O)CC(O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])O.[Ca+2]
• InChI: InChI=1S/C4H6O5.Ca/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+2/p-2
• InChIKey: OLOZVPHKXALCRI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 2-hydroxybutanedioate
• IUPAC Traditional name: calcium malate
• Synonyms: Calcium malate

Database IDs

• CAS Number: 17482-42-7
• PubChem SID: 162220683
• PubChem CID: 167659
• Chemspider ID: 146673
• Wikipedia Title: Calcium_malate

CALCULATED PROPERTIES

• Acid pKa: 3.198357
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9168313
• LogD (pH = 7.4): -6.814561
• Log P: -1.1136414
• Molar Refractivity: 46.5494 cm^3
• Polarizability: 9.883143 Å^3
• Polar Surface Area: 100.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in water