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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

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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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Boiling point

3.Computational chemical data

4.Recommended Suppliers