5-fluoro-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 93852
• Molecular Formular: C7H6FNO3
• Molecular Mass: 171.1258432
• Monoisotopic Mass: 171.03317128
• SMILES: n1c(c(cc(c1)F)C(=O)O)OC
• Canonical SMILES: COc1ncc(cc1C(=O)O)F
• InChI: InChI=1S/C7H6FNO3/c1-12-6-5(7(10)11)2-4(8)3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: WMTDYCWMCDHQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-fluoro-2-methoxypyridine-3-carboxylic acid
• Synonyms: 5-Fluoro-2-methoxypyridine-3-carboxylic acid; 3-Carboxy-5-fluoro-2-methoxypyridine; 5-Fluoro-2-methoxynicotinic acid

Database IDs

• CAS Number: 884494-82-0
• MDL Number: MFCD04972399
• PubChem SID: 162080511
• PubChem CID: 40427008

CALCULATED PROPERTIES

• Acid pKa: 4.388788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14929794
• LogD (pH = 7.4): -1.9039795
• Log P: 0.9926445
• Molar Refractivity: 38.1504 cm^3
• Polarizability: 14.176751 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%