calcium bis(2-hydroxy-2-phenylacetate)

• ChemBase ID: 110121
• Molecular Formular: C16H14CaO6
• Molecular Mass: 342.35676
• Monoisotopic Mass: 342.04162915
• SMILES: [Ca+2].OC(C(=O)[O-])c1ccccc1.OC(C(=O)[O-])c1ccccc1
• Canonical SMILES: OC(c1ccccc1)C(=O)[O-].OC(c1ccccc1)C(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C8H8O3.Ca/c2*9-7(8(10)11)6-4-2-1-3-5-6;/h2*1-5,7,9H,(H,10,11);/q;;+2/p-2
• InChIKey: GCXSYHGQGJCRRW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2-hydroxy-2-phenylacetate)
• IUPAC Traditional name: calcium(2+) dimandelate
• Synonyms: CALCIUM MANDELATE

Database IDs

• CAS Number: 134-95-2
• PubChem SID: 162095724
• PubChem CID: 8654

CALCULATED PROPERTIES

• Acid pKa: 3.7512336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85347056
• LogD (pH = 7.4): -2.3882656
• Log P: 0.89583564
• Molar Refractivity: 49.5409 cm^3
• Polarizability: 15.049301 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213829

MP Biomedicals Rare Chemical collection