2-chloropyridine-4-carbohydrazide

• ChemBase ID: 63364
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c1(cc(ncc1)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C6H6ClN3O/c7-5-3-4(1-2-9-5)6(11)10-8/h1-3H,8H2,(H,10,11)
• InChIKey: MZIIYNBBSHJOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-4-carbohydrazide
• IUPAC Traditional name: 2-chloroisoniazid
• Synonyms: 2-Chloro-isonicotinic acid hydrazide; 2-Chloropyridine-4-carbohydrazide

Database IDs

• CAS Number: 58481-04-2
• MDL Number: MFCD00221428
• PubChem SID: 162029103
• PubChem CID: 236206

CALCULATED PROPERTIES

• Acid pKa: 13.241565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13318984
• LogD (pH = 7.4): 0.1339496
• Log P: 0.13395984
• Molar Refractivity: 43.3297 cm^3
• Polarizability: 15.70628 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%