3-iodo-N-phenylpyridine-2-carboxamide

• ChemBase ID: 67218
• Molecular Formular: C12H9IN2O
• Molecular Mass: 324.11713
• Monoisotopic Mass: 323.97596092
• SMILES: c1(c(cccn1)I)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1ncccc1I)Nc1ccccc1
• InChI: InChI=1S/C12H9IN2O/c13-10-7-4-8-14-11(10)12(16)15-9-5-2-1-3-6-9/h1-8H,(H,15,16)
• InChIKey: DZJRPHHTMVPHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-N-phenylpyridine-2-carboxamide
• IUPAC Traditional name: 3-iodo-N-phenylpyridine-2-carboxamide
• Synonyms: 3-Iodo-N-phenyl-2-pyridinecarboxamide

Database IDs

• CAS Number: 57841-90-4
• MDL Number: MFCD11109824
• PubChem SID: 162032954
• PubChem CID: 10711076

CALCULATED PROPERTIES

• Acid pKa: 10.832558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.162251
• LogD (pH = 7.4): 3.1621006
• Log P: 3.162253
• Molar Refractivity: 72.4251 cm^3
• Polarizability: 27.162529 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%