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

• ChemBase ID: 28633
• Molecular Formular: C10H6BrNO4
• Molecular Mass: 284.06294
• Monoisotopic Mass: 282.94801968
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)Br)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)c2c(C1=O)ccc(c2)Br
• InChI: InChI=1S/C10H6BrNO4/c11-5-1-2-6-7(3-5)10(16)12(9(6)15)4-8(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: JCUKVUYSOJWGSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
• IUPAC Traditional name: (5-bromo-1,3-dioxoisoindol-2-yl)acetic acid
• Synonyms: (5-Bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-acetic acid; 2-(5-bromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid

Database IDs

• MDL Number: MFCD00574196
• PubChem SID: 160991940
• PubChem CID: 747326

CALCULATED PROPERTIES

• Acid pKa: 2.2646563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8933557
• LogD (pH = 7.4): -2.3550045
• Log P: 1.163835
• Molar Refractivity: 57.9189 cm^3
• Polarizability: 21.510729 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.82

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%