4-iodo-5-methoxy-N-phenylpyridine-3-carboxamide

• ChemBase ID: 32465
• Molecular Formular: C13H11IN2O2
• Molecular Mass: 354.14311
• Monoisotopic Mass: 353.9865256
• SMILES: c1(cncc(c1I)C(=O)Nc1ccccc1)OC
• Canonical SMILES: COc1cncc(c1I)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H11IN2O2/c1-18-11-8-15-7-10(12(11)14)13(17)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17)
• InChIKey: ZNJHYEHUEGDJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-5-methoxy-N-phenylpyridine-3-carboxamide
• IUPAC Traditional name: 4-iodo-5-methoxy-N-phenylpyridine-3-carboxamide
• Synonyms: 4-Iodo-5-methoxy-N-phenylnicotinamide; 4-Iodo-5-methoxy-N-phenylnicotinamide

Database IDs

• CAS Number: 1087659-16-2
• MDL Number: MFCD11857617
• PubChem SID: 160995772
• PubChem CID: 45361747

CALCULATED PROPERTIES

• Acid pKa: 11.900894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6185625
• LogD (pH = 7.4): 2.6187162
• Log P: 2.6187315
• Molar Refractivity: 79.2603 cm^3
• Polarizability: 29.724815 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H11IN2O2

DETAILS

Sigma Aldrich - ADE000468

Other Notes
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