3-methoxy-5-(phenylcarbamoyl)pyridine-4-carboxylic acid

• ChemBase ID: 32480
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c1(cncc(c1C(=O)O)C(=O)Nc1ccccc1)OC
• Canonical SMILES: COc1cncc(c1C(=O)O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C14H12N2O4/c1-20-11-8-15-7-10(12(11)14(18)19)13(17)16-9-5-3-2-4-6-9/h2-8H,1H3,(H,16,17)(H,18,19)
• InChIKey: SIYISUPHWCIBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-(phenylcarbamoyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-methoxy-5-(phenylcarbamoyl)pyridine-4-carboxylic acid
• Synonyms: 3-Methoxy-5-(phenylcarbamoyl)isonicotinic acid; 3-Methoxy-5-(phenylcarbamoyl)isonicotinic acid

Database IDs

• CAS Number: 1087659-19-5
• MDL Number: MFCD11857626
• PubChem SID: 160995787
• PubChem CID: 45361754

CALCULATED PROPERTIES

• Acid pKa: 4.172194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 8.661641E-4
• LogD (pH = 7.4): -1.7057984
• Log P: 1.3473698
• Molar Refractivity: 73.154 cm^3
• Polarizability: 26.939518 Å^3
• Polar Surface Area: 88.52 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): C14H12N2O4

DETAILS

Sigma Aldrich - ADE000485

Other Notes
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