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Substance Name: 5H-Benzocycloheptene-5-propanenitrile, 6,7,8,9-tetrahydro-6-oxo-2,3,4-trimethoxy-
RN: 49562-02-9
InChIKey: BMGISZRUMBTXKH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C17-H21-N-O4

Molecular Weight

  • 303.356
 
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Names and Synonyms

Synonyms

  • 4-10-00-04045 (Beilstein Handbook Reference)
  • 5-beta-Cyanopropyl-6-oxo-2,3,4-trimethoxybenzocycloheptane
  • 6,7,8,9-Tetrahydro-6-oxo-2,3,4-trimethoxy-5H-benzocycloheptene-5-propanenitrile
  • BRN 2672171

Systematic Name

  • 5H-Benzocycloheptene-5-propanenitrile, 6,7,8,9-tetrahydro-6-oxo-2,3,4-trimethoxy-

Registry Numbers

CAS Registry Number

  • 49562-02-9

System Generated Number

  • 0049562029

Structure Descriptors

InChI

1S/C17H21NO4/c1-20-14-10-11-6-4-8-13(19)12(7-5-9-18)15(11)17(22-3)16(14)21-2/h10,12H,4-8H2,1-3H3

InChIKey

BMGISZRUMBTXKH-UHFFFAOYSA-N

Smiles

c12c(CCCC([C@@H]1CCC#N)=O)cc(c(c2OC)OC)OC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous > 100mg/kg (100mg/kg)   Journal of Medicinal Chemistry. Vol. 16, Pg. 1394, 1973.