1-(4-methylphenyl)(4,4,5,6,6-2H5)-3-azabicyclo[3.1.0]hexane hydrochloride

• ChemBase ID: 162047
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: Cl.C12C(CNC1)(C2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C12CNCC2C1.Cl
• InChI: InChI=1S/C12H15N.ClH/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12;/h2-5,11,13H,6-8H2,1H3;1H
• InChIKey: OTZOPAFTLUOBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)(4,4,5,6,6-^2H₅)-3-azabicyclo[3.1.0]hexane hydrochloride
• IUPAC Traditional name: 1-(4-methylphenyl)(4,4,5,6,6-^2H₅)-3-azabicyclo[3.1.0]hexane hydrochloride
• Synonyms: 1-(4-Methylphenyl)-3-azabicyclo[3.1.0]hexane-d5 Hydrochloride; (+/-)-1-(4-Methylphenyl)-3-azabicyclo[3.1.0]hexane-d5 Hydrochloride; CL 220075-d5; MCV 4147-d5; NIH 9542-d5; Bicifadine-d5 Hydrochloride

Database IDs

• CAS Number: 1014696-75-3
• PubChem SID: 162256182
• PubChem CID: 46783559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1763103
• LogD (pH = 7.4): -0.86237687
• Log P: 2.0597963
• Molar Refractivity: 54.3087 cm^3
• Polarizability: 21.332512 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 205-207°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B382252

Labelled Bicifadine. A novel non-narcotic analgesic drug for the treatment of acute pain, chronic pain, and symptoms of neuropathic disorders.

REFERENCES

• Wang, R., et al.: J. Clin. Pharmacol., 22, 160 (1982)
• Stephenson, G., et al.: Adv. Drug Delivery Rev., 48, 67 (1982)
• Blanco, M., et al.: J. Pharm. Sci., 92, 823 (1982)
• Woo, Y., et al.: J. Pharm. Biomed. Anal., 36, 955 (1982)