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

• ChemBase ID: 804388
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: C(C(=O)O)c1ncccc1F
• Canonical SMILES: OC(=O)Cc1ncccc1F
• InChI: InChI=1S/C7H6FNO2/c8-5-2-1-3-9-6(5)4-7(10)11/h1-3H,4H2,(H,10,11)
• InChIKey: KVVLGFFPZLHRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000524-32-2

CALCULATED PROPERTIES

• Acid pKa: 3.255256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4073658
• LogD (pH = 7.4): -2.532744
• Log P: 0.60431254
• Molar Refractivity: 35.0531 cm^3
• Polarizability: 13.428663 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%