2-(5-fluoropyridin-2-yl)acetic acid

• ChemBase ID: 804383
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: C(C(=O)O)c1ncc(cc1)F
• Canonical SMILES: OC(=O)Cc1ccc(cn1)F
• InChI: InChI=1S/C7H6FNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4H,3H2,(H,10,11)
• InChIKey: GNZVAIZIJBXHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoropyridin-2-yl)acetic acid
• IUPAC Traditional name: (5-fluoropyridin-2-yl)acetic acid
• Synonyms: 2-(5-FLUOROPYRIDIN-2-YL)ACETIC ACID

Database IDs

• CAS Number: 1000515-83-2

CALCULATED PROPERTIES

• Acid pKa: 3.2488031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4061049
• LogD (pH = 7.4): -2.532536
• Log P: 0.6107371
• Molar Refractivity: 35.0531 cm^3
• Polarizability: 13.428819 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%