pyridine-2-carboxamide

• ChemBase ID: 124692
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: C(=O)(c1ncccc1)N
• Canonical SMILES: NC(=O)c1ccccn1
• InChI: InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
• InChIKey: IBBMAWULFFBRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2-carboxamide
• IUPAC Traditional name: pyridine-2-carboxamide
• Synonyms: 2-Pyridinecarboxamide; Picolinamide; picolinamide; Picolinamide; Pyridine-2-carboxamide; 2-Carbamoylpyridine; NSC 524473; Picolinic Acid Amide; Picolinoylamide; α-(Aminocarbonyl)pyridine; α-Picolinamide; α-Picolinic Acid Amide; α-Pyridinecarboxamide; 2-吡啶甲酰胺; 吡啶酰胺; 吡啶-2-甲酰胺

Database IDs

• CAS Number: 1452-77-3
• EC Number: 215-921-5
• MDL Number: MFCD00023483
• Beilstein Number: 109617
• PubChem SID: 162219045; 24846635
• PubChem CID: 15070

CALCULATED PROPERTIES

• Acid pKa: 14.121345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.007955609
• LogD (pH = 7.4): -0.007936166
• Log P: -0.007935991
• Molar Refractivity: 32.6075 cm^3
• Polarizability: 12.2823305 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C; 110 °C (dec.)(lit.)
• Boiling Point: 143°C/20mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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: 98%
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

Sigma Aldrich - 104051

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - P437000

A nicotinic acid derivative for prevention and treatment of cancer by activating RUNX3 gene.

REFERENCES

• Ludwig, et al.: Cancer Res., 50, 2470 (1990)
• Gupta., et al.: Biomed. Environ. Sci., 13,122 (1990)
• Cai., et al.: J. Med. Chem., 46, 2474 (1990)