2-azabicyclo[2.1.1]hexane-1-carboxylic acid hydrochloride

• ChemBase ID: 255907
• Molecular Formular: C6H10ClNO2
• Molecular Mass: 163.6021
• Monoisotopic Mass: 163.04000625
• SMILES: C12(NCC(C1)C2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12NCC(C1)C2.Cl
• InChI: InChI=1S/C6H9NO2.ClH/c8-5(9)6-1-4(2-6)3-7-6;/h4,7H,1-3H2,(H,8,9);1H
• InChIKey: AKMCEJBIZZGMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azabicyclo[2.1.1]hexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-azabicyclo[2.1.1]hexane-1-carboxylic acid hydrochloride
• Synonyms: 2-azabicyclo[2.1.1]hexane-1-carboxylic acid hydrochloride

Database IDs

• CAS Number: 116129-07-8
• MDL Number: MFCD08460278
• PubChem SID: 164311817
• PubChem CID: 17546223

CALCULATED PROPERTIES

• Acid pKa: 1.7423536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6012785
• LogD (pH = 7.4): -2.6013165
• Log P: -2.601238
• Molar Refractivity: 30.769 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): -0.265

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl