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Substance Name: B 3785
RN: 111435-97-3
InChIKey: JXOCCMFKYQKRRH-YLHCSOALSA-N

Molecular Formula

  • C31-H29-Cl2-N5

Molecular Weight

  • 542.5111
 
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Names and Synonyms

Results Name

  • B 3785

Synonym

  • B3785

Systematic Name

  • (3-(1-Aza-4-pyrrolidinylbutylidene)-5-(4-chlorophenyl)(5-hydrophenazin-2-yl))(4-chlorophenyl)amine

Registry Numbers

CAS Registry Number

  • 111435-97-3

System Generated Number

  • 0111435973

Structure Descriptors

InChI

1S/C31H29Cl2N5/c32-22-8-12-24(13-9-22)35-28-20-29-31(21-27(28)34-16-5-19-37-17-3-4-18-37)38(25-14-10-23(33)11-15-25)30-7-2-1-6-26(30)36-29/h1-2,6-15,20-21,35H,3-5,16-19H2/b34-27-

InChIKey

JXOCCMFKYQKRRH-YLHCSOALSA-N

Smiles

Clc1ccc(NC2=CC3=Nc4ccccc4N(C3=C/C/2=N/CCCN5CCCC5)c6ccc(Cl)cc6)cc1

Physical Properties

Physical Property Value Units Temp (deg C) Source
pKa Dissociation Constant 8.6 (none)   EXP
log P (octanol-water) 7.17 (none)   EXP
Water Solubility 0.254 mg/L 25 EST
Vapor Pressure 6.07E-15 mm Hg 25 EST
Henry's Law Constant 1.39E-14 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.29E-10 cm3/molecule-sec 25 EST

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