{3-amino-1-azabicyclo[2.2.2]octan-3-yl}methanol

• ChemBase ID: 279357
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C1(CN2CCC1CC2)(N)CO
• Canonical SMILES: OCC1(N)CN2CCC1CC2
• InChI: InChI=1S/C8H16N2O/c9-8(6-11)5-10-3-1-7(8)2-4-10/h7,11H,1-6,9H2
• InChIKey: CLQDUVFIFVNYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-amino-1-azabicyclo[2.2.2]octan-3-yl}methanol
• IUPAC Traditional name: {3-amino-1-azabicyclo[2.2.2]octan-3-yl}methanol
• Synonyms: {3-amino-1-azabicyclo[2.2.2]octan-3-yl}methanol

Database IDs

• MDL Number: MFCD12827199
• PubChem SID: 164335267
• PubChem CID: 54595256

CALCULATED PROPERTIES

• Acid pKa: 14.736292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3032045
• LogD (pH = 7.4): -3.0852332
• Log P: -1.0161432
• Molar Refractivity: 44.071 cm^3
• Polarizability: 17.678791 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.723

Product Information

• Purity: 95%