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Substance Name: Benzoic acid, 3,4,5-trimethoxy-, ester with 7-chloro-1,3-dihydro-3-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-one
RN: 18035-92-2
InChIKey: KKBASWQAOUMPNG-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H21-Cl-N2-O6

Molecular Weight

  • 480.9019
 
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Names and Synonyms

Synonyms

  • 7-Chloro-1,3-dihydro-3-(3,4,5-trimethoxybenzoyloxy)-5-phenyl-2H-1,4-benzodiazepin-2-one
  • 7-Chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl 3,4,5-trimethoxybenzoate
  • BRN 0770904
  • SAS 537

Systematic Names

  • Benzoic acid, 3,4,5-trimethoxy-, 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl ester
  • Benzoic acid, 3,4,5-trimethoxy-, ester with 7-chloro-1,3-dihydro-3-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-one

Registry Numbers

CAS Registry Number

  • 18035-92-2

System Generated Number

  • 0018035922

Structure Descriptors

InChI

1S/C25H21ClN2O6/c1-31-19-11-15(12-20(32-2)22(19)33-3)25(30)34-24-23(29)27-18-10-9-16(26)13-17(18)21(28-24)14-7-5-4-6-8-14/h4-13,24H,1-3H3,(H,27,29)

InChIKey

KKBASWQAOUMPNG-UHFFFAOYSA-N

Smiles

COc1cc(cc(c1OC)OC)C(=O)OC2C(=O)Nc3ccc(cc3C(=N2)c4ccccc4)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2500mg/kg (2500mg/kg)   Bollettino Chimico Farmaceutico. Vol. 107, Pg. 416, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 3.75 (none)   EXP
Water Solubility 0.595 mg/L 25 EST
Vapor Pressure 7.37E-15 mm Hg 25 EST
Henry's Law Constant 2.45E-15 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.99E-11 cm3/molecule-sec 25 EST

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