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Substance Name: 1-Pentyn-3-ol, 1-bromo-3-methyl-, p-nitrobenzoate
RN: 100375-67-5
InChIKey: VLYBUZUGGHTZKD-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H12-Br-N-O4

Molecular Weight

  • 326.1448
 
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Names and Synonyms

Synonyms

  • 4-09-00-01087 (Beilstein Handbook Reference)
  • Benzoic acid, p-nitro-, 1-bromo-3-methyl-1-pentyn-3-yl ester
  • BRN 3389398

Systematic Name

  • 1-Pentyn-3-ol, 1-bromo-3-methyl-, p-nitrobenzoate

Registry Numbers

CAS Registry Number

  • 100375-67-5

System Generated Number

  • 0100375675

Structure Descriptors

InChI

1S/C13H12BrNO4/c1-3-13(2,8-9-14)19-12(16)10-4-6-11(7-5-10)15(17)18/h4-7H,3H2,1-2H3

InChIKey

VLYBUZUGGHTZKD-UHFFFAOYSA-N

Smiles

CCC(C)(C#CBr)OC(=O)c1ccc(cc1)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2300mg/kg (2300mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 7, Pg. 85, 1957.