calcium 3-carboxy-3-hydroxypentanedioate

• ChemBase ID: 126971
• Molecular Formular: C6H6CaO7
• Molecular Mass: 230.18564
• Monoisotopic Mass: 229.97394351
• SMILES: [O-]C(=O)CC(C(=O)O)(O)CC(=O)[O-].[Ca+2]
• Canonical SMILES: OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ca+2]
• InChI: InChI=1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2
• InChIKey: PFKGDYCESFRMAP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 3-carboxy-3-hydroxypentanedioate
• IUPAC Traditional name: calcium 3-carboxy-3-hydroxypentanedioate
• Synonyms: Dicalcium citrate

Database IDs

• CAS Number: 1185-56-4
• PubChem SID: 162221294
• PubChem CID: 24363; 189190
• Chemspider ID: 22778
• Wikipedia Title: Dicalcium_citrate

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 57.2981 cm^3
• Polarizability: 14.239497 Å^3
• Polar Surface Area: 137.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true