calcium but-2-enedioate

• ChemBase ID: 110630
• Molecular Formular: C4H2CaO4
• Molecular Mass: 154.13428
• Monoisotopic Mass: 153.95789952
• SMILES: [Ca+2].[O-]C(=O)/C=C/C(=O)[O-]
• Canonical SMILES: [O-]C(=O)/C=C/C(=O)[O-].[Ca+2]
• InChI: InChI=1S/C4H4O4.Ca/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2
• InChIKey: HDRTWMBOUSPQON-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium but-2-enedioate
• IUPAC Traditional name: calcium(2+) butenedioate
• Synonyms: CALCIUM FUMARATE

Database IDs

• CAS Number: 19855-56-2
• PubChem SID: 162095903
• PubChem CID: 6433512

CALCULATED PROPERTIES

• Acid pKa: 3.5457325
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• Molar Refractivity: 46.2812 cm^3
• Polarizability: 8.887442 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215772

MP Biomedicals Rare Chemical collection