calcium bis(3,4-dicarboxy-3-hydroxybutanoate)

• ChemBase ID: 128439
• Molecular Formular: C12H14CaO14
• Molecular Mass: 422.30916
• Monoisotopic Mass: 422.00094611
• SMILES: OC(=O)CC(C(=O)O)(O)CC(=O)[O-].OC(=O)CC(C(=O)O)(O)CC(=O)[O-].[Ca+2]
• Canonical SMILES: [O-]C(=O)CC(C(=O)O)(CC(=O)O)O.[O-]C(=O)CC(C(=O)O)(CC(=O)O)O.[Ca+2]
• InChI: InChI=1S/2C6H8O7.Ca/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+2/p-2
• InChIKey: OWFJMGQSOHDIPP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(3,4-dicarboxy-3-hydroxybutanoate)
• IUPAC Traditional name: calcium bis(3,4-dicarboxy-3-hydroxybutanoate)
• Synonyms: Monocalcium citrate

Database IDs

• CAS Number: 109459-70-3
• PubChem SID: 162222746
• PubChem CID: 57462251
• Wikipedia Title: Monocalcium_citrate

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 46.461 cm^3
• Polarizability: 14.359511 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true