calcium bis(2,3-dihydroxypropanoate)

• ChemBase ID: 302074
• Molecular Formular: C6H10CaO8
• Molecular Mass: 250.2168
• Monoisotopic Mass: 250.00015826
• SMILES: C(C(C(=O)[O-])O)O.C(C(C(=O)[O-])O)O.[Ca+2]
• Canonical SMILES: OCC(C(=O)[O-])O.OCC(C(=O)[O-])O.[Ca+2]
• InChI: InChI=1S/2C3H6O4.Ca/c2*4-1-2(5)3(6)7;/h2*2,4-5H,1H2,(H,6,7);/q;;+2/p-2
• InChIKey: VPWAVWZPVGDNMN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2,3-dihydroxypropanoate)
• IUPAC Traditional name: calcium bis(2,3-dihydroxypropanoate)
• Synonyms: DL-Glyceric acid calcium salt dihydrate; Calcium DL-glycerate dihydrate; DL-甘油酸钙盐二水合物

Database IDs

• CAS Number: 67525-74-0
• EC Number: 282-247-6
• MDL Number: MFCD00149289
• Beilstein Number: 4614104
• Merck Index: 144483

CALCULATED PROPERTIES

• Acid pKa: 3.418606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5885108
• LogD (pH = 7.4): -4.916877
• Log P: -1.5187395
• Molar Refractivity: 31.2206 cm^3
• Polarizability: 8.159307 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 140°C dec.

Safety Information

• TSCA Listed: 否