4-aminobicyclo[2.2.2]octane-1-carboxylic acid hydrochloride

• ChemBase ID: 294816
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: Cl.NC12CCC(CC1)(CC2)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(CC1)(CC2)N.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c10-9-4-1-8(2-5-9,3-6-9)7(11)12;/h1-6,10H2,(H,11,12);1H
• InChIKey: ZAOQSIKNWCSTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobicyclo[2.2.2]octane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-aminobicyclo[2.2.2]octane-1-carboxylic acid hydrochloride
• Synonyms: 4-Aminobicyclo[2.2.2]octane-1-carboxylic acid hydrochloride

Database IDs

• CAS Number: 854214-59-8
• MDL Number: MFCDN/A9839321
• PubChem SID: 180680347
• PubChem CID: 70700676

CALCULATED PROPERTIES

• Acid pKa: 4.361977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4403591
• LogD (pH = 7.4): -1.4156957
• Log P: -1.4160126
• Molar Refractivity: 44.4329 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%