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

• ChemBase ID: 32948
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1(cncc(c1C=O)C(=O)Nc1ccccc1)OC
• Canonical SMILES: O=Cc1c(OC)cncc1C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H12N2O3/c1-19-13-8-15-7-11(12(13)9-17)14(18)16-10-5-3-2-4-6-10/h2-9H,1H3,(H,16,18)
• InChIKey: SXUZGAOQOYOTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1142191-55-6
• MDL Number: MFCD12026745
• PubChem SID: 160996255
• PubChem CID: 46736823

CALCULATED PROPERTIES

• Acid pKa: 11.690724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4022005
• LogD (pH = 7.4): 1.402267
• Log P: 1.4022893
• Molar Refractivity: 72.4818 cm^3
• Polarizability: 26.470703 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H12N2O3

DETAILS

Sigma Aldrich - ADE000484

Other Notes
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