tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate) tetrahydrate

• ChemBase ID: 295339
• Molecular Formular: C12H18Ca3O18
• Molecular Mass: 570.49452
• Monoisotopic Mass: 569.93708668
• SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.O.O.[Ca+2].[Ca+2].[Ca+2]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.O.O.O.O.[Ca+2].[Ca+2].[Ca+2]
• InChI: InChI=1S/2C6H8O7.3Ca.4H2O/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);;;;4*1H2/q;;3*+2;;;;/p-6
• InChIKey: LNIZKKFWMDARJV-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: tricalcium bis(2-hydroxypropane-1,2,3-tricarboxylate) tetrahydrate
• IUPAC Traditional name: tricalcium dicitrate tetrahydrate
• Synonyms: Citric acid calcium salt; Calcium citrate tetrahydrate; 柠檬酸钙四水合物

Database IDs

• CAS Number: 5785-44-4
• MDL Number: MFCD00150786
• PubChem SID: 180680870
• PubChem CID: 5282392

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 96%