calcium 2,3-dihydroxybutanedioate

• ChemBase ID: 126357
• Molecular Formular: C4H4CaO6
• Molecular Mass: 188.14896
• Monoisotopic Mass: 187.96337883
• SMILES: [Ca+2].O=C([O-])C(O)C(O)C(=O)[O-]
• Canonical SMILES: OC(C(C(=O)[O-])O)C(=O)[O-].[Ca+2]
• InChI: InChI=1S/C4H6O6.Ca/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+2/p-2
• InChIKey: GUPPESBEIQALOS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 2,3-dihydroxybutanedioate
• IUPAC Traditional name: calcium tartrate
• Synonyms: Calcium tartrate

Database IDs

• CAS Number: 3164-34-9
• PubChem SID: 162220691
• PubChem CID: 3083790; 13725892
• Chemspider ID: 10606089
• Wikipedia Title: Calcium_tartrate

CALCULATED PROPERTIES

• Acid pKa: 2.719041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.323427
• LogD (pH = 7.4): -7.890869
• Log P: -1.8287998
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 10.630576 Å^3
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.037 g/100 ml (0 °C) in water
• Apperance: hygroscopic white powder; or colorless crystals
• Melting Point: tetrahydrate decomposes at 160 °C; anhydrous decomposes at 650 °C
• Density: 1.817 g/cm^3 (tetrahydrate)