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Substance Name: CI-959 free acid
RN: 104795-66-6
UNII: Y8M8A93SU8
InChIKey: TVVXHFWWAYXBNC-UHFFFAOYSA-N

Molecular Formula

  • C14-H15-N5-O3-S

Molecular Weight

  • 333.3705
 
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Names and Synonyms

Name of Substance

  • CI-959 free acid

Synonyms

  • 5-Methoxy-3-(propan-2-yloxy)-N-(1H-tetrazol-5-yl)-1-benzothiophene-2-carboxamide
  • Benzo(b)thiophene-2-carboxamide, 5-methoxy-3-(1-methylethoxy)-N-2H-tetrazol-5-yl-
  • CI-959 free acid
  • UNII-Y8M8A93SU8

Registry Numbers

CAS Registry Number

  • 104795-66-6

FDA UNII

  • Y8M8A93SU8

System Generated Number

  • 0104795666

Structure Descriptors

InChI

1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)

InChIKey

TVVXHFWWAYXBNC-UHFFFAOYSA-N

Smiles

CC(C)Oc1c2cc(ccc2sc1C(=O)Nc3[nH]nnn3)OC

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.78 (none)   EXP
Water Solubility 235 mg/L 25 EST
Vapor Pressure 1.84E-12 mm Hg 25 EST
Henry's Law Constant 4.54E-17 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.91E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.