2-chloro-6-methoxy-N'-(pyridine-2-carboximidoyl)pyridine-4-carbohydrazide

• ChemBase ID: 84496
• Molecular Formular: C13H12ClN5O2
• Molecular Mass: 305.71968
• Monoisotopic Mass: 305.06795233
• SMILES: n1c(cc(cc1Cl)C(=O)NNC(=N)c1ncccc1)OC
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)NNC(=N)c1ccccn1
• InChI: InChI=1S/C13H12ClN5O2/c1-21-11-7-8(6-10(14)17-11)13(20)19-18-12(15)9-4-2-3-5-16-9/h2-7H,1H3,(H2,15,18)(H,19,20)
• InChIKey: FMVGJSYCPUEXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-N'-(pyridine-2-carboximidoyl)pyridine-4-carbohydrazide
• IUPAC Traditional name: 2-chloro-6-methoxy-N'-(pyridine-2-carboximidoyl)pyridine-4-carbohydrazide
• Synonyms: N'4-imino(2-pyridyl)methyl-2-chloro-6-methoxypyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00204820
• PubChem SID: 162071612
• PubChem CID: 9582376

CALCULATED PROPERTIES

• Acid pKa: 12.499532
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.58545953
• LogD (pH = 7.4): 1.4020798
• Log P: 1.4347863
• Molar Refractivity: 99.7167 cm^3
• Polarizability: 29.203844 Å^3
• Polar Surface Area: 99.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true