10-(chloromethyl)-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 164428
• Molecular Formular: C15H12ClN
• Molecular Mass: 241.71548
• Monoisotopic Mass: 241.06582707
• SMILES: c12c(N=C(c3c(C1)cccc3)CCl)cccc2
• Canonical SMILES: ClCC1=Nc2ccccc2Cc2c1cccc2
• InChI: InChI=1S/C15H12ClN/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15/h1-8H,9-10H2
• InChIKey: IIMMHAZDMPISBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(chloromethyl)-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene; 10-(chloromethyl)-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene
• IUPAC Traditional name: 10-(chloromethyl)-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene; 10-(chloromethyl)-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaene
• Synonyms: 6-(Chloromethyl)-11H-dibenz[b,e]azepine; 6-(Chloromethyl)-morphanthridine; 6-Chloromethylmorphanthridine; 6-(Chloromethyl)-11H-dibenzo[b,e]azepine

Database IDs

• CAS Number: 213535-44-4; 21535-44-4
• PubChem SID: 162258563
• PubChem CID: 816899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3484325
• LogD (pH = 7.4): 4.3485427
• Log P: 4.348544
• Molar Refractivity: 73.6388 cm^3
• Polarizability: 27.159258 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - C369285

Intermediate for Epinastine

REFERENCES

• Van der Burg, W., et al.: J. Med. Chem., 13, 35 (1970)