2-fluoro-4-methoxypyridine-3-carboxylic acid

• ChemBase ID: 52680
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: c1(ccnc(c1C(=O)O)F)OC
• Canonical SMILES: COc1ccnc(c1C(=O)O)F
• InChI: InChI=1S/C7H6FNO3/c1-12-4-2-3-9-6(8)5(4)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: WHEHLONNPASLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-fluoro-4-methoxypyridine-3-carboxylic acid
• Synonyms: 2-Fluoro-4-methoxynicotinic acid

Database IDs

• CAS Number: 1190315-81-1
• MDL Number: MFCD12828253
• PubChem SID: 162057443
• PubChem CID: 49757944

CALCULATED PROPERTIES

• Acid pKa: 5.2266893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33351618
• LogD (pH = 7.4): -1.3653826
• Log P: 0.79211766
• Molar Refractivity: 38.8516 cm^3
• Polarizability: 14.171699 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%