N'-acetylpyridine-4-carbohydrazide

• ChemBase ID: 159332
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: c1cnccc1C(=O)NNC(=O)C
• Canonical SMILES: O=C(c1ccncc1)NNC(=O)C
• InChI: InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)
• InChIKey: CVBGNAKQQUWBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-acetylpyridine-4-carbohydrazide
• IUPAC Traditional name: acetylisoniazid
• Synonyms: 2-Acetylhydrazide-4-pyridinecarboxylic Acid; 1-Acetyl-2-isonicotinoylhydrazine; Acetylisoniazide; N-Acetyl-N'-isonicotinoylhydrazine; N-Acetylisoniazid; N-Acetylisonicotinylhydrazide; N-Monoacetylisoniazid; NSC 36084; Acetyl Isoniazid

Database IDs

• CAS Number: 1078-38-2
• PubChem SID: 162253467
• PubChem CID: 71602

CALCULATED PROPERTIES

• Acid pKa: 9.942285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9851471
• LogD (pH = 7.4): -0.984362
• Log P: -0.98323566
• Molar Refractivity: 45.8454 cm^3
• Polarizability: 17.21714 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 158-159°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A179520

A metabolite of Isoniazid (I821450) in plasma.

REFERENCES

• Peloquin, C., et al.: Antimicrob. Agents Chemother., 41, 2670 (1997)
• Peloquin, C., et al.: Drugs, 62, 2169 (1997)