2-oxabicyclo[4.1.0]heptane-7-carboxylic acid

• ChemBase ID: 281389
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C1(C2C1CCCO2)C(=O)O
• Canonical SMILES: OC(=O)C1C2C1CCCO2
• InChI: InChI=1S/C7H10O3/c8-7(9)5-4-2-1-3-10-6(4)5/h4-6H,1-3H2,(H,8,9)
• InChIKey: HSQSGWOCFUFUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxabicyclo[4.1.0]heptane-7-carboxylic acid
• IUPAC Traditional name: 2-oxabicyclo[4.1.0]heptane-7-carboxylic acid
• Synonyms: 2-oxabicyclo[4.1.0]heptane-7-carboxylic acid

Database IDs

• MDL Number: MFCD11858177
• PubChem SID: 180666920
• PubChem CID: 12666677

CALCULATED PROPERTIES

• Acid pKa: 4.221872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9932334
• LogD (pH = 7.4): -2.7136812
• Log P: 0.30477455
• Molar Refractivity: 33.6506 cm^3
• Polarizability: 13.453482 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.725

Product Information

• Purity: 95%