oxirane-2-carboxylic acid

• ChemBase ID: 797747
• Molecular Formular: C3H4O3
• Molecular Mass: 88.06206
• Monoisotopic Mass: 88.01604399
• SMILES: O1C(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CO1
• InChI: InChI=1S/C3H4O3/c4-3(5)2-1-6-2/h2H,1H2,(H,4,5)
• InChIKey: OTGHWLKHGCENJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxirane-2-carboxylic acid
• IUPAC Traditional name: oxirane-2-carboxylic acid
• Synonyms: Oxirane-2-carboxylic acid

Database IDs

• CAS Number: 503-11-7

CALCULATED PROPERTIES

• Acid pKa: 3.3161957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5245106
• LogD (pH = 7.4): -3.779656
• Log P: -0.3570359
• Molar Refractivity: 16.8734 cm^3
• Polarizability: 6.9312334 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%