6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 281951
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C1(C2CC1CNC2)(c1ccccc1)O
• Canonical SMILES: OC1(C2CNCC1C2)c1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12(9-4-2-1-3-5-9)10-6-11(12)8-13-7-10/h1-5,10-11,13-14H,6-8H2
• InChIKey: ZWCJXKOCIDURQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442699
• PubChem SID: 180667482
• PubChem CID: 47003611

CALCULATED PROPERTIES

• Acid pKa: 13.707724
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3092632
• LogD (pH = 7.4): -1.0495833
• Log P: 0.82377553
• Molar Refractivity: 55.3495 cm^3
• Polarizability: 22.069399 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.394

Product Information

• Purity: 95%