3-(5-fluoropyridin-3-yl)propanoic acid

• ChemBase ID: 246863
• Molecular Formular: C8H8FNO2
• Molecular Mass: 169.1530232
• Monoisotopic Mass: 169.05390672
• SMILES: n1cc(cc(CCC(=O)O)c1)F
• Canonical SMILES: OC(=O)CCc1cncc(c1)F
• InChI: InChI=1S/C8H8FNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h3-5H,1-2H2,(H,11,12)
• InChIKey: SEZIDHKMGVYRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoropyridin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(5-fluoropyridin-3-yl)propanoic acid
• Synonyms: 3-(5-fluoropyridin-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD20640708
• PubChem SID: 164302773
• PubChem CID: 65440838

CALCULATED PROPERTIES

• Acid pKa: 3.5038393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0502559
• LogD (pH = 7.4): -2.4064717
• Log P: 0.7453013
• Molar Refractivity: 40.0261 cm^3
• Polarizability: 15.239896 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.633

Product Information

• Purity: 95%