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

• ChemBase ID: 237249
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: C12C(=O)C(C1)CN(C2)CC.Cl
• Canonical SMILES: CCN1CC2CC(C1)C2=O.Cl
• InChI: InChI=1S/C8H13NO.ClH/c1-2-9-4-6-3-7(5-9)8(6)10;/h6-7H,2-5H2,1H3;1H
• InChIKey: HHWJOKIQUIDYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369919
• PubChem SID: 164293159
• PubChem CID: 71755898

CALCULATED PROPERTIES

• Acid pKa: 17.388426
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0972357
• LogD (pH = 7.4): -0.33394116
• Log P: 0.7076187
• Molar Refractivity: 39.9579 cm^3
• Polarizability: 15.604945 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%