5-chloro-2-[(E)-2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl]pyridine

• ChemBase ID: 313145
• Molecular Formular: C17H13ClN4
• Molecular Mass: 308.76492
• Monoisotopic Mass: 308.08287412
• SMILES: c1cnc(cc1)/C(=N/Nc1ncc(cc1)Cl)/c1ccccc1
• Canonical SMILES: Clc1ccc(nc1)N/N=C(/c1ccccn1)\c1ccccc1
• 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+
• InChIKey: YHHFKWKMXWRVTJ-OQKWZONESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(E)-2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl]pyridine
• IUPAC Traditional name: 5-chloro-2-[(E)-2-[phenyl(pyridin-2-yl)methylidene]hydrazin-1-yl]pyridine
• Synonyms: NSC693627; JIB04 (NSC693627)

Database IDs

• CAS Number: 199596-05-9

CALCULATED PROPERTIES

• Acid pKa: 12.803857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6939917
• LogD (pH = 7.4): 4.6955757
• Log P: 4.696471
• Molar Refractivity: 88.8037 cm^3
• Polarizability: 33.267124 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Histone demethylases

Product Information

• Salt Data: Free Base