2-aminobicyclo[4.1.0]heptane-2-carboxylic acid

• ChemBase ID: 282205
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C12CC2CCCC1(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)CCCC2C1C2
• InChI: InChI=1S/C8H13NO2/c9-8(7(10)11)3-1-2-5-4-6(5)8/h5-6H,1-4,9H2,(H,10,11)
• InChIKey: QNXAZDGQFJIRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17480484
• PubChem SID: 180667736
• PubChem CID: 50989633

CALCULATED PROPERTIES

• Acid pKa: 2.4144502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6390162
• LogD (pH = 7.4): -1.6400743
• Log P: -1.638851
• Molar Refractivity: 39.6744 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.71

Product Information

• Purity: 95%