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Substance Name: Hexanoic acid, 6-(5,6-dihydro-9-methoxy-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, monohydrate
RN: 127653-89-8
InChIKey: COJCAJQWRXYOJZ-UUASQNMZSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H22-N2-O4.H2-O

Molecular Weight

  • 366.4148
 
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Names and Synonyms

Synonym

  • 11-(5-Carboxypentylidene)-9-methoxy-6-methyl-5,11-dihydropyrido(4,3-c)(1)benzazepin-5(6H)-one

Systematic Name

  • Hexanoic acid, 6-(5,6-dihydro-9-methoxy-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, monohydrate

Registry Numbers

CAS Registry Number

  • 127653-89-8

System Generated Number

  • 0127653898

Molecular Formulas

Molecular Formula

  • C21-H22-N2-O4.H2-O

Molecular Formula Fragments

  • C21-H22-N2-O4
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H22N2O4/c1-23-19-9-8-14(27-2)12-17(19)15(6-4-3-5-7-20(24)25)18-13-22-11-10-16(18)21(23)26/h6,8-13H,3-5,7H2,1-2H3,(H,24,25)/b15-6-

InChIKey

COJCAJQWRXYOJZ-UUASQNMZSA-N

Smiles

CN1c2ccc(cc2/C(=C/CCCCC(=O)O)/c3cnccc3C1=O)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 100mg/kg (100mg/kg)   United States Patent Document. Vol. #4971964,
mouse LD oral > 300mg/kg (300mg/kg)   United States Patent Document. Vol. #4971964,