4-aminobicyclo[2.2.2]octan-1-ol hydrochloride

• ChemBase ID: 293281
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: OC12CCC(CC1)(N)CC2.Cl
• Canonical SMILES: NC12CCC(CC1)(CC2)O.Cl
• InChI: InChI=1S/C8H15NO.ClH/c9-7-1-4-8(10,5-2-7)6-3-7;/h10H,1-6,9H2;1H
• InChIKey: MHKATGTXYBTTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobicyclo[2.2.2]octan-1-ol hydrochloride
• IUPAC Traditional name: 4-aminobicyclo[2.2.2]octan-1-ol hydrochloride
• Synonyms: 4-Aminobicyclo[2.2.2]octan-1-ol hydrochloride

Database IDs

• CAS Number: 1403864-74-3
• PubChem SID: 180678812
• PubChem CID: 71627037

CALCULATED PROPERTIES

• Acid pKa: 14.773243
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9871826
• LogD (pH = 7.4): -2.6889293
• Log P: 0.040428035
• Molar Refractivity: 39.9227 cm^3
• Polarizability: 16.15159 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%