6-hydroxy-5-methoxypyridine-3-carboxylic acid

• ChemBase ID: 44864
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: c1(c(ncc(c1)C(=O)O)O)OC
• Canonical SMILES: COc1cc(cnc1O)C(=O)O
• InChI: InChI=1S/C7H7NO4/c1-12-5-2-4(7(10)11)3-8-6(5)9/h2-3H,1H3,(H,8,9)(H,10,11)
• InChIKey: ZITCWCFJHLJFOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-hydroxy-5-methoxypyridine-3-carboxylic acid
• Synonyms: 6-Hydroxy-5-methoxynicotinic acid; 6-Hydroxy-5-methoxynicotinic acid

Database IDs

• CAS Number: 1171919-98-4
• MDL Number: MFCD12401649
• PubChem SID: 162049627
• PubChem CID: 46737849

CALCULATED PROPERTIES

• Acid pKa: 3.7432904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2114675
• LogD (pH = 7.4): -2.741516
• Log P: 0.54637724
• Molar Refractivity: 39.9149 cm^3
• Polarizability: 15.031488 Å^3
• Polar Surface Area: 79.65 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): C7H7NO4

DETAILS

Sigma Aldrich - ADE000652

Other Notes
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