Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Benzonitrile, 4-amino-3-(2-(2-(diethylamino)ethyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, (E)-2-butenedioate, hydrate (1:1:1)
RN: 116870-90-7
InChIKey: HWZFVDJDALPHPI-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H24-N4-O.C4-H4-O4.H2-O

Molecular Weight

  • 464.5192
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Synonym

  • 3-(2-Amino-5-cyanophenyl)-2-(2-diethylaminoethyl)isoindolin-1-one fumarate hydrate

Systematic Name

  • Benzonitrile, 4-amino-3-(2-(2-(diethylamino)ethyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, (E)-2-butenedioate, hydrate (1:1:1)

Registry Numbers

CAS Registry Number

  • 116870-90-7

System Generated Number

  • 0116870907

Molecular Formulas

Molecular Formula

  • C21-H24-N4-O.C4-H4-O4.H2-O

Molecular Formula Fragments

  • C21-H24-N4-O
  • C4-H4-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H24N4O.C4H4O4/c1-3-24(4-2)11-12-25-20(16-7-5-6-8-17(16)21(25)26)18-13-15(14-22)9-10-19(18)23;5-3(6)1-2-4(7)8/h5-10,13,20H,3-4,11-12,23H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

HWZFVDJDALPHPI-WLHGVMLRSA-N

Smiles

CCN(CC)CCN1C(c2ccccc2C1=O)c3cc(ccc3N)C#N.C(=C/C(=O)O)\C(=O)O

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,