3-azabicyclo[4.1.0]heptan-1-ol hydrochloride

• ChemBase ID: 239416
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C12(CC1CCNC2)O.Cl
• Canonical SMILES: OC12CNCCC2C1.Cl
• InChI: InChI=1S/C6H11NO.ClH/c8-6-3-5(6)1-2-7-4-6;/h5,7-8H,1-4H2;1H
• InChIKey: RPSQCPWZNRRTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azabicyclo[4.1.0]heptan-1-ol hydrochloride
• IUPAC Traditional name: 3-azabicyclo[4.1.0]heptan-1-ol hydrochloride
• Synonyms: 3-azabicyclo[4.1.0]heptan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22378740
• PubChem SID: 164295326
• PubChem CID: 71756408

CALCULATED PROPERTIES

• Acid pKa: 14.46824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8045087
• LogD (pH = 7.4): -2.9110043
• Log P: -0.6022073
• Molar Refractivity: 30.8265 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): -0.613

Product Information

• Purity: 95%