(2H4)pyridine-4-carbohydrazide

• ChemBase ID: 171826
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: c1cnccc1C(=O)NN
• Canonical SMILES: NNC(=O)c1ccncc1
• InChI: InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
• InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₄)pyridine-4-carbohydrazide
• IUPAC Traditional name: (^2H₄)pyridine-4-carbohydrazide
• Synonyms: 4-(Pyridine-d4)carboxylic Acid Hydrazide; Isonicotinic Acid-d4 Hydrazide; 4-(Hydrazinocarbonyl)pyridine-d4; 4-(Pyridine-d4)carbonylhydrazine; 4-(Pyridine-d4)carboxylic Hydrazide; 4-(Pyridyl-d4)carbonylhydrazide; 5015 R.P.-d4; Armazid-d4; Armazide-d4; Atcotibine-d4; Isonizide-d4; Isotebezid-d4; Isozide-d4; Robisellin-d4; Sauterazid-d4; Zinadon-d4; Zonazide-d4; Tubazid-d4; Isoniazid-d4

Database IDs

• CAS Number: 774596-24-6
• PubChem SID: 164227736
• PubChem CID: 45039596

CALCULATED PROPERTIES

• Acid pKa: 13.605502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.69309795
• LogD (pH = 7.4): -0.6902981
• Log P: -0.690262
• Molar Refractivity: 37.4636 cm^3
• Polarizability: 13.735948 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 159-161°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I821452

Labelled Isoniazid. Antibiotic for treatment of Mycobacterium tuberculosis, inhibits mycolic acid biosynthesis. Metabolized by hepatic N-acetyltransferase (NAT) and cytochrome P450 2E1 (CYP2E1) to form hepatotoxins. Selectively induces expression of CYP2E

REFERENCES

• Brewer, G.A., et al.: Anal. Profiles Drug Subs., 6, 183 (1977)
• Weber, W.W., et al.: Clin. Pharmacokinet., 4, 401 (1979)