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Substance Name: Pyrocatechol, 4-(2-(N-propylphenethylamino)ethyl)-, t-butyrate, fumarate (1:1)
RN: 70044-97-2
InChIKey: KKLRDSDELLAPBL-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H41-N-O4.C4-H4-O4

Molecular Weight

  • 583.7175
 
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Names and Synonyms

Synonym

  • 4-(2-(N-Propylphenethylamino)ethyl)pyrocatechol t-butyrate fumarate (1:1)

Systematic Name

  • Pyrocatechol, 4-(2-(N-propylphenethylamino)ethyl)-, t-butyrate, fumarate (1:1)

Registry Numbers

CAS Registry Number

  • 70044-97-2

System Generated Number

  • 0070044972

Molecular Formulas

Molecular Formula

  • C29-H41-N-O4.C4-H4-O4

Molecular Formula Fragments

  • C29-H41-N-O4
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C29H41NO4.C4H4O4/c1-8-18-30(19-16-22-12-10-9-11-13-22)20-17-23-14-15-24(33-26(31)28(2,3)4)25(21-23)34-27(32)29(5,6)7;5-3(6)1-2-4(7)8/h9-15,21H,8,16-20H2,1-7H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

KKLRDSDELLAPBL-WLHGVMLRSA-N

Smiles

CCCN(CCc1ccccc1)CCc2ccc(c(c2)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 400mg/kg (400mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 13, Pg. 553, 1978.