2-methoxy-5-methylpyridine-3-carboxylic acid

• ChemBase ID: 51600
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(cnc(c(c1)C(=O)O)OC)C
• Canonical SMILES: COc1ncc(cc1C(=O)O)C
• InChI: InChI=1S/C8H9NO3/c1-5-3-6(8(10)11)7(12-2)9-4-5/h3-4H,1-2H3,(H,10,11)
• InChIKey: SXAHXCKRWVFPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methoxy-5-methylpyridine-3-carboxylic acid
• Synonyms: 2-Methoxy-5-methylnicotinic acid; 2-Methoxy-5-methylnicotinic acid

Database IDs

• CAS Number: 1227594-72-0
• MDL Number: MFCD15530274
• PubChem SID: 162056363
• PubChem CID: 46318121

CALCULATED PROPERTIES

• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.4403253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26307023
• LogD (pH = 7.4): -1.4978002
• Log P: 1.363364
• Molar Refractivity: 42.9752 cm^3
• Polarizability: 16.104263 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - ADE000767

Other Notes
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