5-methoxypyridine-2-carboxylic acid

• ChemBase ID: 68010
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(ccc(cn1)OC)C(=O)O
• Canonical SMILES: COc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-5-2-3-6(7(9)10)8-4-5/h2-4H,1H3,(H,9,10)
• InChIKey: YPKUGKJFOOZLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 5-methoxypyridine-2-carboxylic acid
• Synonyms: 5-Methoxy-2-pyridinecarboxylic acid; 5-Methoxy-2-pyridinecarboxylic Acid; 5-Methoxy Picolinic Acid; 5-METHOXYPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 29082-92-6
• MDL Number: MFCD06800961
• PubChem SID: 162033742
• PubChem CID: 11958939

CALCULATED PROPERTIES

• Acid pKa: 1.1634808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0735798
• LogD (pH = 7.4): -2.5858583
• Log P: -0.38567325
• Molar Refractivity: 37.2485 cm^3
• Polarizability: 14.354084 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - M226170

A natural imino acid.

REFERENCES

• Gallop, M., et al.: J. Med. Chem., 37, 1233 (1994)