3-methyl-3-azabicyclo[3.1.1]heptan-6-one hydrochloride

• ChemBase ID: 286392
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: C12C(=O)C(C1)CN(C2)C.Cl
• Canonical SMILES: CN1CC2CC(C1)C2=O.Cl
• InChI: InChI=1S/C7H11NO.ClH/c1-8-3-5-2-6(4-8)7(5)9;/h5-6H,2-4H2,1H3;1H
• InChIKey: XIICHVKSYUCVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-azabicyclo[3.1.1]heptan-6-one hydrochloride
• IUPAC Traditional name: 3-methyl-3-azabicyclo[3.1.1]heptan-6-one hydrochloride
• Synonyms: 3-methyl-3-azabicyclo[3.1.1]heptan-6-one hydrochloride

Database IDs

• MDL Number: MFCD22421951
• PubChem SID: 180671923
• PubChem CID: 72148436

CALCULATED PROPERTIES

• Acid pKa: 17.361988
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2206206
• LogD (pH = 7.4): -0.448035
• Log P: 0.35081077
• Molar Refractivity: 35.2093 cm^3
• Polarizability: 13.764601 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.141

Product Information

• Purity: 95%