2-(6-fluoropyridin-3-yl)acetic acid

• ChemBase ID: 804385
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: C(C(=O)O)c1cnc(cc1)F
• Canonical SMILES: OC(=O)Cc1ccc(nc1)F
• InChI: InChI=1S/C7H6FNO2/c8-6-2-1-5(4-9-6)3-7(10)11/h1-2,4H,3H2,(H,10,11)
• InChIKey: OOXCOBMQLZESRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-fluoropyridin-3-yl)acetic acid
• IUPAC Traditional name: (6-fluoropyridin-3-yl)acetic acid
• Synonyms: 2-(6-FLUOROPYRIDIN-3-YL)ACETIC ACID

Database IDs

• CAS Number: 1000516-02-8

CALCULATED PROPERTIES

• Acid pKa: 3.189559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3572289
• LogD (pH = 7.4): -2.5173233
• Log P: 0.9299543
• Molar Refractivity: 36.4398 cm^3
• Polarizability: 13.427906 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%