2-chloro-5-fluoro-6-methoxypyridine-3-carboxylic acid

• ChemBase ID: 42945
• Molecular Formular: C7H5ClFNO3
• Molecular Mass: 205.5709032
• Monoisotopic Mass: 204.99419893
• SMILES: c1(c(nc(c(c1)F)OC)Cl)C(=O)O
• Canonical SMILES: COc1nc(Cl)c(cc1F)C(=O)O
• InChI: InChI=1S/C7H5ClFNO3/c1-13-6-4(9)2-3(7(11)12)5(8)10-6/h2H,1H3,(H,11,12)
• InChIKey: UATPMYHTVZWCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-6-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-fluoro-6-methoxypyridine-3-carboxylic acid
• Synonyms: 2-Chloro-5-fluoro-6-methoxynicotinic acid

Database IDs

• MDL Number: MFCD12025843
• PubChem SID: 162047708
• PubChem CID: 45588230

CALCULATED PROPERTIES

• Acid pKa: 3.6196494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05953253
• LogD (pH = 7.4): -1.5192149
• Log P: 1.8168664
• Molar Refractivity: 44.0165 cm^3
• Polarizability: 16.24128 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%