2-iodopyridine-4-carboxamide

• ChemBase ID: 296643
• Molecular Formular: C6H5IN2O
• Molecular Mass: 248.02117
• Monoisotopic Mass: 247.94466079
• SMILES: c1cnc(cc1C(=O)N)I
• Canonical SMILES: Ic1nccc(c1)C(=O)N
• InChI: InChI=1S/C6H5IN2O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,8,10)
• InChIKey: FCYQOQFJMYHIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodopyridine-4-carboxamide
• IUPAC Traditional name: 2-iodopyridine-4-carboxamide
• Synonyms: 2-iodoisonicotinamide; 2-Iodoisonicotinamide; 2-Iodopyridine-4-carboxamide; 2-碘吡啶-4-甲酰胺

Database IDs

• CAS Number: 29840-76-4
• MDL Number: MFCD09971314
• PubChem SID: 180682174
• PubChem CID: 28065066

CALCULATED PROPERTIES

• Acid pKa: 13.392482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56774414
• LogD (pH = 7.4): 0.56774616
• Log P: 0.5677458
• Molar Refractivity: 46.0501 cm^3
• Polarizability: 17.715292 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%