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Substance Name: Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
RN: 74192-79-3
InChIKey: MLBWNSOQQHNCCM-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H17-N.C4-H4-O4

Molecular Weight

  • 339.3889
 
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Names and Synonyms

Synonyms

  • 1,2,3,4-Tetrahydro-2-methyl-8-phenylisoquinoline 2-butenedioate (1:1)
  • 2-Methyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline 2-butenedioate (1:1)

Systematic Name

  • Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 74192-79-3

System Generated Number

  • 0074192793

Molecular Formulas

Molecular Formula

  • C16-H17-N.C4-H4-O4

Molecular Formula Fragments

  • C16-H17-N
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

MLBWNSOQQHNCCM-WLHGVMLRSA-N

Smiles

CN1CCc2cccc(c2C1)c3ccccc3.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 320mg/kg (320mg/kg)   Journal of Medicinal Chemistry. Vol. 23, Pg. 977, 1980.