3-methoxypyridine-4-carboxylic acid

• ChemBase ID: 68185
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: C(=O)(c1ccncc1OC)O
• Canonical SMILES: COc1cnccc1C(=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-6-4-8-3-2-5(6)7(9)10/h2-4H,1H3,(H,9,10)
• InChIKey: BPFAUAVGNNFDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 3-methoxypyridine-4-carboxylic acid
• Synonyms: 3-Methoxyisonicotinic acid; 3-METHOXY-4-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 654663-32-8
• MDL Number: MFCD07368621
• PubChem SID: 162033917
• PubChem CID: 27282457

CALCULATED PROPERTIES

• Acid pKa: 4.334431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9582233
• LogD (pH = 7.4): -2.6980212
• Log P: 0.14101925
• Molar Refractivity: 37.6205 cm^3
• Polarizability: 14.350821 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%