(9,10-2H2)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride; bis((2H1)methane); bis((2H2)dihydrogen)

• ChemBase ID: 171569
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: c12c(N(c3c(C=C1)cccc3)C(=O)Cl)cccc2.C.C
• Canonical SMILES: ClC(=O)N1c2ccccc2C=Cc2c1cccc2.C.C
• InChI: InChI=1S/C15H10ClNO.2CH4/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;;/h1-10H;2*1H4
• InChIKey: ZSNVBIWVSMUOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9,10-^2H₂)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride; bis((^2H₁)methane); bis((^2H₂)dihydrogen)
• IUPAC Traditional name: (9,10-^2H₂)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride; bis((^2H₁)methane); bis(deuterium)
• Synonyms: 5H-Dibenz[b,f]azepine-5-carbonyl Chloride-d8; 5-(Chlorocarbonyl)-5H-dibenz[b,f]azepine-d8; N-(Chlorocarbonyl)-5H-dibenz[b,f]azepine-d8; Iminostilbene N-Carbonyl Chloride-d8 (Major)

Database IDs

• PubChem SID: 164227479
• PubChem CID: 71749468

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1063027
• LogD (pH = 7.4): 4.1063027
• Log P: 4.1063027
• Molar Refractivity: 73.9243 cm^3
• Polarizability: 27.664894 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - I445012

An intermediate in the preparation of Carbamazepine.

REFERENCES

• Bellucci, G., et al.: J. Med. Chem., 30, 768 (1987)
• Takayama, H., et al.: Bioorg. Med. Chem. Lett., 17, 4729 (1987)