3-cyano-5-methoxypyridine-4-carboxylic acid

• ChemBase ID: 32533
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(cncc(c1C(=O)O)C#N)OC
• Canonical SMILES: COc1cncc(c1C(=O)O)C#N
• InChI: InChI=1S/C8H6N2O3/c1-13-6-4-10-3-5(2-9)7(6)8(11)12/h3-4H,1H3,(H,11,12)
• InChIKey: LLCIVMLWBCMHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-5-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyano-5-methoxypyridine-4-carboxylic acid
• Synonyms: 3-Cyano-5-methoxyisonicotinic acid; 3-Cyano-5-methoxyisonicotinic acid

Database IDs

• CAS Number: 1138444-09-3
• MDL Number: MFCD11857679
• PubChem SID: 160995840
• PubChem CID: 46736774

CALCULATED PROPERTIES

• Acid pKa: 4.175207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2306069
• LogD (pH = 7.4): -2.9385982
• Log P: 0.11158122
• Molar Refractivity: 43.3421 cm^3
• Polarizability: 16.220575 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H6N2O3

DETAILS

Sigma Aldrich - ADE000542

Other Notes
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