5-chloro-2-(3-chloropropyl)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 164152
• Molecular Formular: C17H17Cl2N
• Molecular Mass: 306.22958
• Monoisotopic Mass: 305.07380491
• SMILES: C1Cc2c(N(c3c1ccc(c3)Cl)CCCCl)cccc2
• Canonical SMILES: ClCCCN1c2ccccc2CCc2c1cc(Cl)cc2
• InChI: InChI=1S/C17H17Cl2N/c18-10-3-11-20-16-5-2-1-4-13(16)6-7-14-8-9-15(19)12-17(14)20/h1-2,4-5,8-9,12H,3,6-7,10-11H2
• InChIKey: RNNFGZMVJGWTEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 5-chloro-2-(3-chloropropyl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 3-Chloro-5-(3-chloropropyl)-10,11-dihydro-5H-dibenz[b,f]azepine

Database IDs

• CAS Number: 51551-41-8
• PubChem SID: 162258287
• PubChem CID: 22998306

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.528456
• LogD (pH = 7.4): 5.5284586
• Log P: 5.5284586
• Molar Refractivity: 86.7346 cm^3
• Polarizability: 33.053867 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - C365075

Clomipramine intermediate as analgesic, antidiabetic and antiinflammatory agent.

REFERENCES

• Nakanishi, et al.: J. Med. Chem., 13, 644 (1970)