(9,9,10,10-2H4)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carbonyl chloride; bis((2H1)methane); bis((2H2)dihydrogen)

• ChemBase ID: 171562
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: c12c(N(c3c(CC1)cccc3)C(=O)Cl)cccc2.C.C
• Canonical SMILES: ClC(=O)N1c2ccccc2CCc2c1cccc2.C.C
• InChI: InChI=1S/C15H12ClNO.2CH4/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17;;/h1-8H,9-10H2;2*1H4
• InChIKey: GKCVWKYFZRVWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9,9,10,10-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carbonyl chloride; bis((^2H₁)methane); bis((^2H₂)dihydrogen)
• IUPAC Traditional name: (9,9,10,10-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carbonyl chloride; bis((^2H₁)methane); bis(deuterium)
• Synonyms: 10,11-Dihydro-5H-dibenz[b,f]azepine-5-carbonyl Chloride-d10; 5-(Chlorocarbonyl)-10,11-dihydrodibenzazepine-d10; 5-Chlorocarbonyl-10,11-dihydro-5H-dibenz[b,f]azepine-d10; Iminodibenzyl 5-Carbonyl Chloride-d10

Database IDs

• PubChem SID: 164227472
• PubChem CID: 71749466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3028245
• LogD (pH = 7.4): 4.3028245
• Log P: 4.3028245
• Molar Refractivity: 72.8077 cm^3
• Polarizability: 27.752686 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: Green Solid

DETAILS

Toronto Research Chemicals - I408102

Labelled Carbamazepine intermediate.

REFERENCES

• Duart, M., et al.: J. Med. Chem., 48, 1260 (2005)