3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 282641
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C12C(C(C1)CNC2)O
• Canonical SMILES: OC1C2CNCC1C2
• InChI: InChI=1S/C6H11NO/c8-6-4-1-5(6)3-7-2-4/h4-8H,1-3H2
• InChIKey: BOTJOIYABJNMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[3.1.1]heptan-6-ol
• IUPAC Traditional name: 3-azabicyclo[3.1.1]heptan-6-ol
• Synonyms: 3-azabicyclo[3.1.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442695
• PubChem SID: 180668172
• PubChem CID: 47003607

CALCULATED PROPERTIES

• Acid pKa: 14.762636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.0105805
• LogD (pH = 7.4): -2.9929194
• Log P: -0.82446635
• Molar Refractivity: 30.8473 cm^3
• Polarizability: 12.470543 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.374

Product Information

• Purity: 95%