3-ethyl-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 281256
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C12C(C(CN(C1)CC)CC2)O
• Canonical SMILES: CCN1CC2CCC(C1)C2O
• InChI: InChI=1S/C9H17NO/c1-2-10-5-7-3-4-8(6-10)9(7)11/h7-9,11H,2-6H2,1H3
• InChIKey: PBLYVRJHLOJQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: 3-ethyl-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: 3-ethyl-3-azabicyclo[3.2.1]octan-8-ol

Database IDs

• MDL Number: MFCD13806420
• PubChem SID: 180666787
• PubChem CID: 43810966

CALCULATED PROPERTIES

• Acid pKa: 14.61573
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0545592
• LogD (pH = 7.4): -1.8743894
• Log P: 0.35995823
• Molar Refractivity: 45.4916 cm^3
• Polarizability: 17.993933 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.289

Product Information

• Purity: 95%