3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid

• ChemBase ID: 279264
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: N1(c2c(cc(cc2)F)CCC1=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)CCc2c1ccc(c2)F
• InChI: InChI=1S/C12H12FNO3/c13-9-2-3-10-8(7-9)1-4-11(15)14(10)6-5-12(16)17/h2-3,7H,1,4-6H2,(H,16,17)
• InChIKey: ZRLSHPXNIUZXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(6-fluoro-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
• Synonyms: 3-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD12413049
• PubChem SID: 164335174
• PubChem CID: 43455441

CALCULATED PROPERTIES

• Acid pKa: 3.9252589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34297562
• LogD (pH = 7.4): -1.9619755
• Log P: 1.2383829
• Molar Refractivity: 58.3022 cm^3
• Polarizability: 22.127327 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%