2-(6-fluoropyridin-2-yl)acetic acid

• ChemBase ID: 804387
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: C(C(=O)O)c1nc(ccc1)F
• Canonical SMILES: OC(=O)Cc1cccc(n1)F
• InChI: InChI=1S/C7H6FNO2/c8-6-3-1-2-5(9-6)4-7(10)11/h1-3H,4H2,(H,10,11)
• InChIKey: SYOIOTYILFXTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoropyridin-2-yl)acetic acid
• IUPAC Traditional name: (6-fluoropyridin-2-yl)acetic acid
• Synonyms: 2-(6-FLUOROPYRIDIN-2-YL)ACETIC ACID

Database IDs

• CAS Number: 1000517-25-8

CALCULATED PROPERTIES

• Acid pKa: 3.1787748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98143035
• LogD (pH = 7.4): -2.1333027
• Log P: 1.3158046
• Molar Refractivity: 36.0678 cm^3
• Polarizability: 13.428527 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%