6-chloropyridine-3-carbohydrazide

• ChemBase ID: 86770
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: n1cc(ccc1Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C6H6ClN3O/c7-5-2-1-4(3-9-5)6(11)10-8/h1-3H,8H2,(H,10,11)
• InChIKey: BIECNFYNFQQRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3-carbohydrazide
• IUPAC Traditional name: 6-chloropyridine-3-carbohydrazide
• Synonyms: 6-Chloropyridine-3-carbohydrazide; 6-Chloronicotinic acid hydrazide; 2-Chloro-5-(hydrazinocarbonyl)pyridine; 6-Chloronicotinohydrazide; 6-chloropyridine-3-carbohydrazide

Database IDs

• CAS Number: 168893-66-1
• MDL Number: MFCD00221429
• PubChem SID: 162073886
• PubChem CID: 2800177

CALCULATED PROPERTIES

• Acid pKa: 13.211763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13321075
• LogD (pH = 7.4): 0.13394982
• Log P: 0.13395984
• Molar Refractivity: 43.3297 cm^3
• Polarizability: 15.708311 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C; 250°C
• Hydrophobicity(logP): 0.059

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%