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

• ChemBase ID: 231624
• Molecular Formular: C10H5Cl2NO4
• Molecular Mass: 274.057
• Monoisotopic Mass: 272.95956301
• SMILES: N1(C(=O)c2c(C1=O)cc(c(c2)Cl)Cl)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO4/c11-6-1-4-5(2-7(6)12)10(17)13(9(4)16)3-8(14)15/h1-2H,3H2,(H,14,15)
• InChIKey: LHYSAUZLKMKURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111104-25-7
• MDL Number: MFCD02189143
• PubChem SID: 164287534
• PubChem CID: 712314

CALCULATED PROPERTIES

• Acid pKa: 2.6314006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1802467
• LogD (pH = 7.4): -1.9019575
• Log P: 1.6031717
• Molar Refractivity: 59.9057 cm^3
• Polarizability: 22.450382 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 2.289

Product Information

• Purity: 95%