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

• ChemBase ID: 68344
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C12COCC1C2C(=O)O
• Canonical SMILES: OC(=O)C1C2C1COC2
• InChI: InChI=1S/C6H8O3/c7-6(8)5-3-1-9-2-4(3)5/h3-5H,1-2H2,(H,7,8)
• InChIKey: JVRUZPDYVLRYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: 3-oxabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: 3-Oxabicyclo[3.1.0]hexane-6-carboxylic acid

Database IDs

• CAS Number: 693248-53-2
• MDL Number: MFCD13193581
• PubChem SID: 162034075
• PubChem CID: 12204422

CALCULATED PROPERTIES

• Acid pKa: 4.1036763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8354924
• LogD (pH = 7.4): -3.521882
• Log P: -0.4252575
• Molar Refractivity: 29.3334 cm^3
• Polarizability: 11.638374 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%