pyridine-3-carbohydrazide

• ChemBase ID: 78699
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: O=C(c1cnccc1)NN
• Canonical SMILES: NNC(=O)c1cccnc1
• InChI: InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)
• InChIKey: KFUSANSHCADHNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-carbohydrazide
• IUPAC Traditional name: pyridine-3-carbohydrazide
• Synonyms: Nicotinic acid hydrazide; Pyridine-3-carbohydrazide; NICOTINIC HYDRAZIDE; Nicotinic hydrazide; Nicotinohydrazide; Pyridine-3-carboxylic acid hydrazide; Nicotinohydrazide; 3-Pyridinecarboxylic Acid Hydrazide; (3-Pyridylcarbonyl)hydrazine; 3-Pyridinecarbohydrazide; 3-Pyridinecarboxylic Hydrazide; 3-Pyridoylhydrazine; 3-Isoniazid; 烟酸酰肼; 烟酰肼

Database IDs

• CAS Number: 553-53-7
• EC Number: 209-041-0
• MDL Number: MFCD00006383
• Beilstein Number: 119299
• PubChem SID: 162043462; 24846769
• PubChem CID: 11112

CALCULATED PROPERTIES

• Acid pKa: 13.280733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6911304
• LogD (pH = 7.4): -0.69027346
• Log P: -0.690262
• Molar Refractivity: 37.4636 cm^3
• Polarizability: 13.70973 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161 °C(lit.); 159-161°C; 160-163°C

Safety Information

• Storage Warning: Irritant
• RTECS: QT1750000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38; 40; R:22
• Safety Statements: 22-26-36/37/39; 36/37; S:36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H351
• GHS Precautionary statements: P261-P305 + P351 + P338; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H7N3O

DETAILS

MP Biomedicals - 05222941

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 107425

Packaging
25, 100 g in poly bottle

Toronto Research Chemicals - I821460

An impurity of Isoniazid (I821450), potent antitubercular agent against M. tuberculosis.

REFERENCES

• Brewer, G.A., et al.: Anal. Profiles. Drug. Subs., 6, 183 (1977)
• Andrade, C., et al.: Lett. Drug. Des. Discov., 5, 377 (2008)