1-azabicyclo[4.1.0]heptane-7-carboxylic acid

• ChemBase ID: 243159
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: N12C(C1CCCC2)C(=O)O
• Canonical SMILES: OC(=O)C1N2C1CCCC2
• InChI: InChI=1S/C7H11NO2/c9-7(10)6-5-3-1-2-4-8(5)6/h5-6H,1-4H2,(H,9,10)
• InChIKey: KEESPQNIXBMYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[4.1.0]heptane-7-carboxylic acid
• IUPAC Traditional name: 1-azabicyclo[4.1.0]heptane-7-carboxylic acid
• Synonyms: 1-azabicyclo[4.1.0]heptane-7-carboxylic acid

Database IDs

• MDL Number: MFCD22578606
• PubChem SID: 164299069
• PubChem CID: 71757185

CALCULATED PROPERTIES

• Acid pKa: 1.1538824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8850517
• LogD (pH = 7.4): -2.2461755
• Log P: -1.8774616
• Molar Refractivity: 35.6612 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 40.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%