calcium hydrate propanedioate

• ChemBase ID: 109084
• Molecular Formular: C3H4CaO5
• Molecular Mass: 160.13886
• Monoisotopic Mass: 159.96846421
• SMILES: O.[Ca+2].[O-]C(=O)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)CC(=O)[O-].O.[Ca+2]
• InChI: InChI=1S/C3H4O4.Ca.H2O/c4-2(5)1-3(6)7;;/h1H2,(H,4,5)(H,6,7);;1H2/q;+2;/p-2
• InChIKey: SELRTZYNSWUDGM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium hydrate propanedioate
• IUPAC Traditional name: calcium(2+) malonate ion hydrate
• Synonyms: CALCIUM MALONATE PRACTICAL GRADE

Database IDs

• CAS Number: 19455-76-6
• EC Number: 243-079-9
• PubChem SID: 162096077
• PubChem CID: 24884229

CALCULATED PROPERTIES

• Acid pKa: 2.428424
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4132009
• LogD (pH = 7.4): -5.336086
• Log P: -0.33111727
• Molar Refractivity: 40.662 cm^3
• Polarizability: 7.372623 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05209776

MP Biomedicals Rare Chemical collection