2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 231638
• Molecular Formular: C11H7Cl2NO4
• Molecular Mass: 288.08358
• Monoisotopic Mass: 286.97521307
• SMILES: N1(C(=O)c2c(C1=O)cc(c(c2)Cl)Cl)C(C(=O)O)C
• Canonical SMILES: CC(N1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl)C(=O)O
• InChI: InChI=1S/C11H7Cl2NO4/c1-4(11(17)18)14-9(15)5-2-7(12)8(13)3-6(5)10(14)16/h2-4H,1H3,(H,17,18)
• InChIKey: IEODYFJEEGJUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dichloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoic acid
• Synonyms: 2-(5,6-Dichloro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD03162725
• PubChem SID: 164287548
• PubChem CID: 3355361

CALCULATED PROPERTIES

• Acid pKa: 2.7360966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52394736
• LogD (pH = 7.4): -1.3267884
• Log P: 2.171936
• Molar Refractivity: 64.3996 cm^3
• Polarizability: 24.25237 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.818

Product Information

• Purity: 95%