2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 277655
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C1(C2C1CCO2)C(=O)O
• Canonical SMILES: OC(=O)C1C2C1CCO2
• InChI: InChI=1S/C6H8O3/c7-6(8)4-3-1-2-9-5(3)4/h3-5H,1-2H2,(H,7,8)
• InChIKey: WWOUNQUZFPEFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: 2-oxabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: 2-oxabicyclo[3.1.0]hexane-6-carboxylic acid

Database IDs

• MDL Number: MFCD11858178
• PubChem SID: 164333565
• PubChem CID: 43811023

CALCULATED PROPERTIES

• Acid pKa: 4.0725155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5797913
• LogD (pH = 7.4): -3.2558062
• Log P: -0.13979411
• Molar Refractivity: 29.0496 cm^3
• Polarizability: 11.638374 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%