3-azabicyclo[3.2.1]octane-8-carboxylic acid hydrochloride

• ChemBase ID: 276393
• Molecular Formular: C8H14ClNO2
• Molecular Mass: 191.65526
• Monoisotopic Mass: 191.07130637
• SMILES: C(=O)(C1C2CCC1CNC2)O.Cl
• Canonical SMILES: OC(=O)C1C2CNCC1CC2.Cl
• InChI: InChI=1S/C8H13NO2.ClH/c10-8(11)7-5-1-2-6(7)4-9-3-5;/h5-7,9H,1-4H2,(H,10,11);1H
• InChIKey: MZXKXSCKHKDJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.2.1]octane-8-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-azabicyclo[3.2.1]octane-8-carboxylic acid hydrochloride
• Synonyms: 3-azabicyclo[3.2.1]octane-8-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19382174
• PubChem SID: 164332303
• PubChem CID: 47003581

CALCULATED PROPERTIES

• Acid pKa: 4.2564416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3448915
• LogD (pH = 7.4): -2.3254845
• Log P: -2.3257196
• Molar Refractivity: 40.2163 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): -1.686

Product Information

• Purity: 95%