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Substance Name: 3-Quinolinecarboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-1-(1,1-dimethylethyl)-6-fluoro-4-oxo-, (S)-, monomethanesulfonate, dihydrate
RN: 130548-45-7
InChIKey: RUPKETXHWQBOLZ-PPHPATTJSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H22-F-N3-O3.C-H4-O3-S.2H2-O

Molecular Weight

  • 443.4934
 
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Names and Synonyms

  • 3-Quinolinecarboxylic acid, 1,4-dihydro-7-(3-amino-1-pyrrolidinyl)-1-(1,1-dimethylethyl)-6-fluoro-4-oxo-, (S)-, monomethanesulfonate, dihydrate

Registry Numbers

CAS Registry Number

  • 130548-45-7

System Generated Number

  • 0130548457

Molecular Formulas

Molecular Formula

  • C18-H22-F-N3-O3.C-H4-O3-S.2H2-O

Molecular Formula Fragments

  • C-H4-O3-S
  • C18-H22-F-N3-O3
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C18H22FN3O3.CH4O3S/c1-18(2,3)22-9-12(17(24)25)16(23)11-6-13(19)15(7-14(11)22)21-5-4-10(20)8-21;1-5(2,3)4/h6-7,9-10H,4-5,8,20H2,1-3H3,(H,24,25);1H3,(H,2,3,4)/t10-;/m0./s1

InChIKey

RUPKETXHWQBOLZ-PPHPATTJSA-N

Smiles

CC(C)(C)n1cc(c(=O)c2c1cc(c(c2)F)N3CC[C@@H](C3)N)C(=O)O.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 188mg/kg (188mg/kg)   Journal of Medicinal Chemistry. Vol. 34, Pg. 29, 1991.
mouse LD50 oral 3500mg/kg (3500mg/kg)   Journal of Medicinal Chemistry. Vol. 34, Pg. 29, 1991.