6-fluoro-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 68200
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: C(=O)(c1ccc(nc1C)F)O
• Canonical SMILES: Cc1nc(F)ccc1C(=O)O
• InChI: InChI=1S/C7H6FNO2/c1-4-5(7(10)11)2-3-6(8)9-4/h2-3H,1H3,(H,10,11)
• InChIKey: PHENIYTVOJTIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-methylpyridine-3-carboxylic acid
• Synonyms: 6-Fluoro-2-methylnicotinic acid

Database IDs

• CAS Number: 884494-97-7
• MDL Number: MFCD05662400
• PubChem SID: 162033932
• PubChem CID: 40427363

CALCULATED PROPERTIES

• Acid pKa: 3.5705814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8425781
• LogD (pH = 7.4): -2.2719257
• Log P: 1.0811591
• Molar Refractivity: 36.9799 cm^3
• Polarizability: 13.33897 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%