5-chloropyridine-2-carbohydrazide

• ChemBase ID: 51740
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: C(=O)(c1ncc(cc1)Cl)NN
• Canonical SMILES: NNC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C6H6ClN3O/c7-4-1-2-5(9-3-4)6(11)10-8/h1-3H,8H2,(H,10,11)
• InChIKey: JVKNTLQLSWDDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyridine-2-carbohydrazide
• IUPAC Traditional name: 5-chloropyridine-2-carbohydrazide
• Synonyms: 5-Chloro-2-pyridinecarbohydrazide

Database IDs

• CAS Number: 145835-01-4
• MDL Number: MFCD16622817
• PubChem SID: 162056503
• PubChem CID: 18987675

CALCULATED PROPERTIES

• Acid pKa: 13.884966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2990268
• LogD (pH = 7.4): 0.29962522
• Log P: 0.299633
• Molar Refractivity: 41.8964 cm^3
• Polarizability: 15.668014 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%