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JIB-04 (NSC 693627) -Z structure
JIB-04 (NSC 693627) -Z structure

JIB-04 (NSC 693627) -Z

Iupac Name:5-chloro-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine
CAS No.:199596-24-2
Molecular Weight:308.769
1. Names and Identifiers
1.1 Name
JIB-04 (NSC 693627) -Z
1.2 Synonyms

5-Chloro-2-(2-(phenyl(pyridin-2-yl)methylene)hydrazinyl)pyridine JIB-04 (Z) JIB-04 Z-isomer NSC 693627 Z-JIB-04 Z-JIB-04 (NSC 693627)

1.3 CAS No.
199596-24-2
1.4 CID
6519698
1.5 Molecular Formula
C17H13ClN4 (isomer)
1.6 Inchi
InChI=1S/C17H13ClN4/c18-14-9-10-16(20-12-14)21-22-17(13-6-2-1-3-7-13)15-8-4-5-11-19-15/h1-12H,(H,20,21)/b22-17+
1.7 InChkey
YHHFKWKMXWRVTJ-OQKWZONESA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(=NNC2=NC=C(C=C2)Cl)C3=CC=CC=N3
1.9 Isomers Smiles
C1=CC=C(C=C1)/C(=N\NC2=NC=C(C=C2)Cl)/C3=CC=CC=N3
2. Properties
3.1 Density
1.24±0.1 g/cm3(Predicted)
3.1 Boiling point
472.9±55.0 °C(Predicted)
3.1 Solubility
Insuluble (9.6E-3 g/L) (25 oC),
3.2 pKa
11.00±0.10(Predicted)
3. Computational chemical data
  • Molecular Weight:308.769g/mol
  • Molecular Formula:C17H13ClN4
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.6
  • Exact Mass:308.0828741
  • Monoisotopic Mass:308.0828741
  • Complexity:368
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:50.2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Z-JIB-04
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Z-JIB-04 (NSC 693627),
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/02/25
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