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Substance Name: PN 309
RN: 18900-05-5
InChIKey: KQRWXZVBEPLBQP-VQYXCCSOSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C14-H22-N2-O.3/2C4-H4-O4

Molecular Weight

  • 816.896
 
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Names and Synonyms

Results Name

  • PN 309

Synonyms

  • 1-(4-(Hexahydro-1H-azepin-1-yl)-2-butynyl)-2-pyrrolidinone fumarate (2:3)
  • PN 309

Systematic Name

  • 2-Pyrrolidinone, 1-(4-(hexahydro-1H-azepin-1-yl)-2-butynyl)-, fumarate (2:3)

Registry Numbers

CAS Registry Number

  • 18900-05-5

System Generated Number

  • 0018900055

Molecular Formulas

Molecular Formula

  • C14-H22-N2-O.3/2C4-H4-O4

Molecular Formula Fragments

  • C14-H22-N2-O
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/2C14H22N2O.3C4H4O4/c2*17-14-8-7-13-16(14)12-6-5-11-15-9-3-1-2-4-10-15;3*5-3(6)1-2-4(7)8/h2*1-4,7-13H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+

InChIKey

KQRWXZVBEPLBQP-VQYXCCSOSA-N

Smiles

N1(CC#CCN2CCCCCC2)C(CCC1)=O.C(\C=C\C(=O)O)(=O)O.N1(CC#CCN2CCCCCC2)C(CCC1)=O.C(\C=C\C(=O)O)(=O)O.C(\C=C\C(=O)O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 88mg/kg (88mg/kg)   Therapie. Vol. 22, Pg. 671, 1967.
mouse LD50 intravenous 31mg/kg (31mg/kg)   Therapie. Vol. 22, Pg. 671, 1967.
mouse LD50 oral 225mg/kg (225mg/kg)   Therapie. Vol. 22, Pg. 671, 1967.
rat LD50 intraperitoneal 36mg/kg (36mg/kg)   Therapie. Vol. 22, Pg. 671, 1967.
rat LD50 oral 297mg/kg (297mg/kg)   Therapie. Vol. 22, Pg. 671, 1967.