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Substance Name: 1-Piperazinepropionic acid, beta-methyl-4-(2-pyridinyl)-, methyl ester, 2-butenedioate (1:2)
RN: 104373-91-3
InChIKey: PTJLUJOXDMAMBD-LVEZLNDCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H21-N3-O2.2C4-H4-O4

Molecular Weight

  • 495.4821
 
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Names and Synonyms

Synonym

  • beta-Methyl-4-(2-pyridinyl)-1-piperazinepropionic acid methyl ester 2-butenedioate (1:2)

Systematic Name

  • 1-Piperazinepropionic acid, beta-methyl-4-(2-pyridinyl)-, methyl ester, 2-butenedioate (1:2)

Registry Numbers

CAS Registry Number

  • 104373-91-3

System Generated Number

  • 0104373913

Molecular Formulas

Molecular Formula

  • C14-H21-N3-O2.2C4-H4-O4

Molecular Formula Fragments

  • C14-H21-N3-O2
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C14H21N3O2.2C4H4O4/c1-12(11-14(18)19-2)16-7-9-17(10-8-16)13-5-3-4-6-15-13;2*5-3(6)1-2-4(7)8/h3-6,12H,7-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

PTJLUJOXDMAMBD-LVEZLNDCSA-N

Smiles

CC(N1CCN(CC1)c2ncccc2)CC(=O)OC.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 669mg/kg (669mg/kg)   Journal of Medicinal Chemistry. Vol. 30, Pg. 13, 1987.