calcium bis((2S)-2-hydroxypropanoate) pentahydrate

• ChemBase ID: 106153
• Molecular Formular: C6H20CaO11
• Molecular Mass: 308.2944
• Monoisotopic Mass: 308.06315244
• SMILES: O.O.O.O.O.C[C@H](O)C(=O)[O-].[O-]C(=O)[C@H](C)O.[Ca+2]
• Canonical SMILES: C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.O.O.O.O.O.[Ca+2]
• InChI: InChI=1S/2C3H6O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2,4H,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2/t2*2-;;;;;;/m00....../s1
• InChIKey: HPVJXNNKHRNBOY-VFGZHDCSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((2S)-2-hydroxypropanoate) pentahydrate
• IUPAC Traditional name: calcium bis(L-lactate) pentahydrate
• Synonyms: Calcium lactate pentahydrate; L-LACTIC ACID CALCIUM SALT PENTAHYDRATE, USP GRADE

Database IDs

• CAS Number: 5743-47-5
• PubChem SID: 162089010
• PubChem CID: 2724525

CALCULATED PROPERTIES

• Acid pKa: 3.7849424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1885695
• LogD (pH = 7.4): -3.7410624
• Log P: -0.4718295
• Molar Refractivity: 29.6769 cm^3
• Polarizability: 7.4274864 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-100°C

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Grade: USP

DETAILS

MP Biomedicals - 02199610

White powder.