6-(4-methoxyphenyl)-3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 281953
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(C2CC1CNC2)(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1(O)C2CNCC1C2
• InChI: InChI=1S/C13H17NO2/c1-16-12-4-2-9(3-5-12)13(15)10-6-11(13)8-14-7-10/h2-5,10-11,14-15H,6-8H2,1H3
• InChIKey: UAZGVSFVSOKXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methoxyphenyl)-3-azabicyclo[3.1.1]heptan-6-ol
• IUPAC Traditional name: 6-(4-methoxyphenyl)-3-azabicyclo[3.1.1]heptan-6-ol
• Synonyms: 6-(4-methoxyphenyl)-3-azabicyclo[3.1.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442701
• PubChem SID: 180667484
• PubChem CID: 47003613

CALCULATED PROPERTIES

• Acid pKa: 13.715212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4704638
• LogD (pH = 7.4): -1.2224932
• Log P: 0.66610426
• Molar Refractivity: 61.8127 cm^3
• Polarizability: 24.575495 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%