6-azabicyclo[3.2.1]octane-1-carboxylic acid hydrochloride

• ChemBase ID: 239242
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C12(C(=O)O)CNC(C1)CCC2.Cl
• Canonical SMILES: OC(=O)C12CCCC(C2)NC1.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c10-7(11)8-3-1-2-6(4-8)9-5-8;/h6,9H,1-5H2,(H,10,11);1H
• InChIKey: OLCGNZZVTQUIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-azabicyclo[3.2.1]octane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-azabicyclo[3.2.1]octane-1-carboxylic acid hydrochloride
• Synonyms: 6-azabicyclo[3.2.1]octane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378701
• PubChem SID: 164295152
• PubChem CID: 71756358

CALCULATED PROPERTIES

• Acid pKa: 3.6494308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.85357
• LogD (pH = 7.4): -1.8486238
• Log P: -1.8486831
• Molar Refractivity: 39.9619 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.459

Product Information

• Purity: 95%