oxetane-2-carboxylic acid

• ChemBase ID: 279302
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: C(=O)(C1OCC1)O
• Canonical SMILES: OC(=O)C1CCO1
• InChI: InChI=1S/C4H6O3/c5-4(6)3-1-2-7-3/h3H,1-2H2,(H,5,6)
• InChIKey: ZKCXAZCRQJSFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetane-2-carboxylic acid
• IUPAC Traditional name: oxetane-2-carboxylic acid
• Synonyms: oxetane-2-carboxylic acid

Database IDs

• MDL Number: MFCD08544406
• PubChem SID: 164335212
• PubChem CID: 16244495

CALCULATED PROPERTIES

• Acid pKa: 3.6239855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1692905
• LogD (pH = 7.4): -3.6315947
• Log P: -0.29707617
• Molar Refractivity: 21.7388 cm^3
• Polarizability: 8.720185 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.637

Product Information

• Purity: 95%