3-(6-fluoro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid

• ChemBase ID: 265408
• Molecular Formular: C11H8FNO4
• Molecular Mass: 237.1839232
• Monoisotopic Mass: 237.04373596
• SMILES: N1(C(=O)C(=O)c2c1cc(cc2)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1C(=O)C(=O)c2c1cc(F)cc2
• InChI: InChI=1S/C11H8FNO4/c12-6-1-2-7-8(5-6)13(4-3-9(14)15)11(17)10(7)16/h1-2,5H,3-4H2,(H,14,15)
• InChIKey: NDBRGBUSAXNPBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-fluoro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(6-fluoro-2,3-dioxoindol-1-yl)propanoic acid
• Synonyms: 3-(6-fluoro-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09808686
• PubChem SID: 164321318
• PubChem CID: 20118548

CALCULATED PROPERTIES

• Acid pKa: 3.3894238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4243764
• LogD (pH = 7.4): -2.7322571
• Log P: 0.6733076
• Molar Refractivity: 54.5913 cm^3
• Polarizability: 20.454536 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%