pyridine-3-carboximidic acid

• ChemBase ID: 105839
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: OC(=N)c1cnccc1
• Canonical SMILES: OC(=N)c1cccnc1
• InChI: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
• InChIKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-3-carboximidic acid
• IUPAC Traditional name: NAM
• Synonyms: Nicotinic acid amide; Nicotinamide; Pyridine-3-carboxylic acid amide; NIACINAMIDE

Database IDs

• CAS Number: 98-92-0
• EC Number: 202-713-4
• PubChem SID: 162093118
• PubChem CID: 936

CALCULATED PROPERTIES

• Acid pKa: 8.180697
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05175713
• LogD (pH = 7.4): 0.332557
• Log P: 0.42581782
• Molar Refractivity: 43.9161 cm^3
• Polarizability: 12.428505 Å^3
• Polar Surface Area: 56.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 131 °C with sublimation
• Flash Point: 182 °C (no method stated)
• Density: 1.4 (water = 1)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QS3675000

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02194712

Cell Culture Reagent
Purity: 98-100%