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

• ChemBase ID: 107016
• Molecular Formular: C6H10CaO6
• Molecular Mass: 218.218
• Monoisotopic Mass: 218.01032902
• SMILES: C[C@H](O)C(=O)[O-].[Ca+2].C[C@H](O)C(=O)[O-]
• Canonical SMILES: C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.[Ca+2]
• InChI: InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2/t2*2-;/m00./s1
• InChIKey: MKJXYGKVIBWPFZ-CEOVSRFSSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((2S)-2-hydroxypropanoate)
• IUPAC Traditional name: calcium bis(L-lactate)
• Synonyms: L-LACTIC ACID, CALCIUM SALT

Database IDs

• CAS Number: 1715-99-7
• PubChem SID: 162092991
• PubChem CID: 15774944

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

DETAILS

MP Biomedicals - 05202242

MP Biomedicals Rare Chemical collection