calcium bis(2-hydroxyacetate)

• ChemBase ID: 109338
• Molecular Formular: C4H6CaO6
• Molecular Mass: 190.16484
• Monoisotopic Mass: 189.97902889
• SMILES: [Ca+2].OCC(=O)[O-].OCC(=O)[O-]
• Canonical SMILES: OCC(=O)[O-].OCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C2H4O3.Ca/c2*3-1-2(4)5;/h2*3H,1H2,(H,4,5);/q;;+2/p-2
• InChIKey: CHRHZFQUDFAQEQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-hydroxyacetate)
• IUPAC Traditional name: calcium(2+) diglycolate
• Synonyms: CALCIUM GLYCOLATE

Database IDs

• CAS Number: 996-23-6
• EC Number: 213-629-2
• PubChem SID: 162088925
• PubChem CID: 33440

CALCULATED PROPERTIES

• Acid pKa: 3.5263226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.006948
• LogD (pH = 7.4): -4.40795
• Log P: -1.0405937
• Molar Refractivity: 25.183 cm^3
• Polarizability: 5.64681 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210689

MP Biomedicals Rare Chemical collection