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Substance Name: Isonipecotonitrile, 1-(3-(5H-dibenz(b,f)azepin-5-yl)propyl)-4-phenyl-, monohydrochloride, hydrate
RN: 28027-78-3
InChIKey: JRJBDKMNZJPNCF-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H29-N3.Cl-H.H2-O

Molecular Weight

  • 456.03
 
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Names and Synonyms

Synonym

  • 1-(3-(5H-Dibenz(b,f)azepin-5-yl)propyl)-4-phenylisonipecotonitrile hydrochloride hydrate

Systematic Name

  • Isonipecotonitrile, 1-(3-(5H-dibenz(b,f)azepin-5-yl)propyl)-4-phenyl-, monohydrochloride, hydrate

Registry Numbers

CAS Registry Number

  • 28027-78-3

System Generated Number

  • 0028027783

Molecular Formulas

Molecular Formula

  • C29-H29-N3.Cl-H.H2-O

Molecular Formula Fragments

  • C29-H29-N3
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C29H29N3.ClH/c30-23-29(26-11-2-1-3-12-26)17-21-31(22-18-29)19-8-20-32-27-13-6-4-9-24(27)15-16-25-10-5-7-14-28(25)32;/h1-7,9-16H,8,17-22H2;1H

InChIKey

JRJBDKMNZJPNCF-UHFFFAOYSA-N

Smiles

N1(CCC(CC1)(C#N)c1ccccc1)CCCN1c2c(C=Cc3c1cccc3)cccc2.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 500mg/kg (500mg/kg)   Journal of Medicinal Chemistry. Vol. 13, Pg. 644, 1970.