pyridine-4-carboxamide

• ChemBase ID: 70075
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: C(=O)(c1ccncc1)N
• Canonical SMILES: NC(=O)c1ccncc1
• InChI: InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
• InChIKey: VFQXVTODMYMSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-carboxamide
• IUPAC Traditional name: isn
• Synonyms: 4-Pyridinecarboxamide; 4-(Aminocarbonyl)pyridine; 4-Amidopyridine; 4-Pyridinecarboxylic Acid Amide; Isoniacinamide; Isonicotinic Acid Amide; NSC 82353; Pyridine-4-carbamide; γ-Pyridinecarboxamide; Isonicotinamide; Pyridine-4-carboxamide; 4-Carbamoylpyridine; Pyridine-4-carboxylic acid amide; Isonicotinamide; 吡啶-4-甲酰胺; 异烟酰胺

Database IDs

• CAS Number: 1453-82-3
• EC Number: 215-926-2
• MDL Number: MFCD00006432
• Beilstein Number: 2173
• PubChem SID: 162035800; 24895942
• PubChem CID: 15074
• Wikipedia Title: Isonicotinamide

CALCULATED PROPERTIES

• Acid pKa: 13.714367
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3972781
• LogD (pH = 7.4): -0.3938303
• Log P: -0.3937863
• Molar Refractivity: 32.9795 cm^3
• Polarizability: 12.276921 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 155-157 °C(lit.); 155-157°C; 155-157°C; 155-158°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Store under Argon
• RTECS: NR9500000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37; R
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Grade: ReagentPlus®
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

Sigma Aldrich - I17451

Packaging
25, 100 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - I821700

Isonicotinamide is an isomeric analogue of nicotinamide and a metabolite of isonicotinic thioamide. Isonicotinamide strongly inducde apoptosis in human acute myelomonocytic leukemia cells, HL-60.

REFERENCES

• Taguchi, H.: Furi Rajik. Rin., 14, 23 (1999)
• Golovinski, E. et al.: Comp. Rend. Acad. Bulg. Sci., 21, 375 (1999)