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Substance Name: Valeric acid, 2-propylthio-, O-ester with 2-(dimethylamino)ethanol, fumarate
RN: 57554-31-1
InChIKey: AQCRRWAJZJZFIG-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H25-N-O-S.C4-H4-O4

Molecular Weight

  • 347.4731
 
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Names and Synonyms

Synonym

  • 2-Propylthiovaleric acid O-ester with 2-(dimethylamino)ethanol fumarate

Systematic Name

  • Valeric acid, 2-propylthio-, O-ester with 2-(dimethylamino)ethanol, fumarate

Registry Numbers

CAS Registry Number

  • 57554-31-1

System Generated Number

  • 0057554311

Molecular Formulas

Molecular Formula

  • C12-H25-N-O-S.C4-H4-O4

Molecular Formula Fragments

  • C12-H25-N-O-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C12H25NOS.C4H4O4/c1-5-7-11(8-6-2)12(15)14-10-9-13(3)4;5-3(6)1-2-4(7)8/h11H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

AQCRRWAJZJZFIG-WLHGVMLRSA-N

Smiles

CCCC(CCC)C(=S)OCCN(C)C.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 298mg/kg (298mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 10, Pg. 262, 1975.