3-azabicyclo[3.1.0]hexane-1-carboxylic acid hydrochloride

• ChemBase ID: 281415
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: C12(CC1CNC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12CNCC2C1.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c8-5(9)6-1-4(6)2-7-3-6;/h4,7H,1-3H2,(H,8,9);1H
• InChIKey: IQNGIDOFRBBFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.0]hexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-azabicyclo[3.1.0]hexane-1-carboxylic acid hydrochloride
• Synonyms: 3-azabicyclo[3.1.0]hexane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11858206
• PubChem SID: 180666946
• PubChem CID: 45792577

CALCULATED PROPERTIES

• Acid pKa: 3.4286795
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8702588
• LogD (pH = 7.4): -2.8673415
• Log P: -2.8673453
• Molar Refractivity: 30.8897 cm^3
• Polarizability: 12.410331 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.577

Product Information

• Purity: 95%