3-methoxypyridine-2-carboxylic acid

• ChemBase ID: 70426
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(cccn1)OC)C(=O)O
• Canonical SMILES: COc1cccnc1C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-5-3-2-4-8-6(5)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: RJXVAGCQRMBMCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 3-methoxypyridine-2-carboxylic acid
• Synonyms: 3-Methoxypicolinic acid; 3-Methoxy-2-pyridinecarboxylic acid; 2-Carboxy-3-methoxypyridine; 3-Methoxypicolinic acid; 3-Methoxypyridine-2-carboxylic acid

Database IDs

• CAS Number: 16478-52-7
• MDL Number: MFCD07367569
• PubChem SID: 162036145
• PubChem CID: 13209540

CALCULATED PROPERTIES

• Acid pKa: 1.2430829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9361306
• LogD (pH = 7.4): -2.3308058
• Log P: -0.70423007
• Molar Refractivity: 37.2485 cm^3
• Polarizability: 14.356206 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%