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Substance Name: Benzonitrile, 4-amino-3-(2,3-dihydro-2-(2-((1-methylethyl)amino)ethyl)-3-oxo-1H-isoindol-1-yl)-, hydrochloride, hydrate (2:4:1)
RN: 116870-93-0
InChIKey: HJGRTDATAHAYCR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H22-N4-O.2Cl-H.1/2H2-O

Molecular Weight

  • 407.3426
 
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Names and Synonyms

Synonym

  • 3-(2-Amino-5-cyanophenyl)-2-(2-isopropylaminoethyl)isoindolin-1-one hydrochloride H2O (2:4:1)

Systematic Name

  • Benzonitrile, 4-amino-3-(2,3-dihydro-2-(2-((1-methylethyl)amino)ethyl)-3-oxo-1H-isoindol-1-yl)-, hydrochloride, hydrate (2:4:1)

Registry Numbers

CAS Registry Number

  • 116870-93-0

System Generated Number

  • 0116870930

Molecular Formulas

Molecular Formula

  • C20-H22-N4-O.2Cl-H.1/2H2-O

Molecular Formula Fragments

  • C20-H22-N4-O
  • Cl-H
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C20H22N4O.2ClH/c1-13(2)23-9-10-24-19(15-5-3-4-6-16(15)20(24)25)17-11-14(12-21)7-8-18(17)22;;/h3-8,11,13,19,23H,9-10,22H2,1-2H3;2*1H

InChIKey

HJGRTDATAHAYCR-UHFFFAOYSA-N

Smiles

CC(C)NCCN1C(c2ccccc2C1=O)c3cc(ccc3N)C#N.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 100mg/kg (100mg/kg)   United States Patent Document. Vol. #4849441,
mouse LD oral > 300mg/kg (300mg/kg)   United States Patent Document. Vol. #4849441,