barium(2+) ion (2R,3S)-oxirane-2,3-dicarboxylate

• ChemBase ID: 161153
• Molecular Formular: C4H2BaO5
• Molecular Mass: 267.38268
• Monoisotopic Mass: 267.89547016
• SMILES: [C@@H]1([C@H](O1)C(=O)[O-])C(=O)[O-].[Ba+2]
• Canonical SMILES: [O-]C(=O)[C@@H]1O[C@@H]1C(=O)[O-].[Ba+2]
• InChI: InChI=1S/C4H4O5.Ba/c5-3(6)1-2(9-1)4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/t1-,2+
• InChIKey: OCTAFAUQSARSPC-NUGIMEKKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion (2R,3S)-oxirane-2,3-dicarboxylate
• IUPAC Traditional name: barium(2+) ion (2R,3S)-oxirane-2,3-dicarboxylate
• Synonyms: (2R,3S)-rel-cis-2,3-Oxiranedicarboxylic Acid Barium Salt; Epoxysuccinic Acid Barium Salt; cis-2,3-Oxiranedicarboxylic Acid Barium Salt; Epoxymaleic Acid Barium Salt; Barium cis-epoxy-Succinate

Database IDs

• CAS Number: 36170-34-0
• PubChem SID: 162255288
• PubChem CID: 46783551

CALCULATED PROPERTIES

• Acid pKa: 2.6028628
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.3385277
• LogD (pH = 7.4): -6.819017
• Log P: -0.6670963
• Molar Refractivity: 44.3775 cm^3
• Polarizability: 9.27975 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Aqueous acid
• Apperance: White Solid
• Melting Point: >290°C (dec.)

Safety Information

• Storage Condition: Refrigerator