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Substance Name: Ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate
RN: 104608-36-8
InChIKey: HTAUUADKDLLMRU-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H21-N2-O3-P-S

Molecular Weight

  • 400.437
 
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Names and Synonyms

Name of Substance

  • Ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate

Synonyms

  • BRN 4212165
  • Ethyl ((4-(2-benzothiazolyl)phenyl)methyl)(2-oxo-1-pyrrolidinyl)phosphinate
  • Ethyl (4-benzothiazol-2-ylbenzyl)(2-oxopyrrolidino)phosphinate

Systematic Name

  • Phosphinic acid, ((4-(2-benzothiazolyl)phenyl)methyl)(2-oxo-1-pyrrolidinyl)-, ethyl ester

Registry Numbers

CAS Registry Number

  • 104608-36-8

System Generated Number

  • 0104608368

Structure Descriptors

InChI

1S/C20H21N2O3PS/c1-2-25-26(24,22-13-5-8-19(22)23)14-15-9-11-16(12-10-15)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3

InChIKey

HTAUUADKDLLMRU-UHFFFAOYSA-N

Smiles

s1c2ccccc2nc1c1ccc(C[P@@](=O)(OCC)N2C(=O)CCC2)cc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2112mg/kg (2112mg/kg)   Journal of Medicinal Chemistry. Vol. 33, Pg. 2192, 1990.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3 (none)   EXP
Water Solubility 8.340 mg/L 25 EST
Vapor Pressure 2.06E-08 mm Hg 25 EST
Henry's Law Constant 1.89E-17 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.80E-11 cm3/molecule-sec 25 EST

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