3-(difluoromethyl)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-hydroxybutanoic acid

• ChemBase ID: 281185
• Molecular Formular: C13H11F2NO5
• Molecular Mass: 299.2269464
• Monoisotopic Mass: 299.0605289
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(CC(=O)O)(C(F)F)O
• Canonical SMILES: FC(C(CC(=O)O)(CN1C(=O)c2c(C1=O)cccc2)O)F
• InChI: InChI=1S/C13H11F2NO5/c14-12(15)13(21,5-9(17)18)6-16-10(19)7-3-1-2-4-8(7)11(16)20/h1-4,12,21H,5-6H2,(H,17,18)
• InChIKey: KKLJFSGHATVADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-hydroxybutanoic acid
• IUPAC Traditional name: 3-(difluoromethyl)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid
• Synonyms: 3-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-4,4-difluoro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD11099905
• PubChem SID: 180666716
• PubChem CID: 43810941

CALCULATED PROPERTIES

• Acid pKa: 3.8688133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2439036
• LogD (pH = 7.4): -2.837568
• Log P: 0.39186466
• Molar Refractivity: 65.408 cm^3
• Polarizability: 24.328535 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%