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

• ChemBase ID: 250668
• Molecular Formular: C13H12BrNO4
• Molecular Mass: 326.14268
• Monoisotopic Mass: 324.99496987
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)Br)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(N1C(=O)c2c(C1=O)ccc(c2)Br)C(=O)O)C
• InChI: InChI=1S/C13H12BrNO4/c1-6(2)10(13(18)19)15-11(16)8-4-3-7(14)5-9(8)12(15)17/h3-6,10H,1-2H3,(H,18,19)
• InChIKey: ZQAZTRZXTJGANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00627632
• PubChem SID: 164306578
• PubChem CID: 5170402

CALCULATED PROPERTIES

• Acid pKa: 2.5878627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19867545
• LogD (pH = 7.4): -0.88729835
• Log P: 2.6200945
• Molar Refractivity: 71.4084 cm^3
• Polarizability: 26.891249 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%