9-azabicyclo[3.3.1]nonan-3-ylmethanol

• ChemBase ID: 281582
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1C2CC(CC1CCC2)CO
• Canonical SMILES: OCC1CC2CCCC(C1)N2
• InChI: InChI=1S/C9H17NO/c11-6-7-4-8-2-1-3-9(5-7)10-8/h7-11H,1-6H2
• InChIKey: XVLWAEKEQUJDSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-azabicyclo[3.3.1]nonan-3-ylmethanol
• IUPAC Traditional name: 9-azabicyclo[3.3.1]nonan-3-ylmethanol
• Synonyms: 9-azabicyclo[3.3.1]nonan-3-ylmethanol

Database IDs

• MDL Number: MFCD13196392
• PubChem SID: 180667113
• PubChem CID: 45792696

CALCULATED PROPERTIES

• Acid pKa: 15.466208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6674032
• LogD (pH = 7.4): -2.0299575
• Log P: 0.5556821
• Molar Refractivity: 44.7181 cm^3
• Polarizability: 17.993933 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.34

Product Information

• Purity: 95%