4-(5-bromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 251489
• Molecular Formular: C12H10BrNO4
• Molecular Mass: 312.1161
• Monoisotopic Mass: 310.97931981
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)Br)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1C(=O)c2c(C1=O)cc(cc2)Br
• InChI: InChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
• InChIKey: DKBPTWZPXAQOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid
• Synonyms: 4-(5-bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD00603452
• PubChem SID: 164307399
• PubChem CID: 840417

CALCULATED PROPERTIES

• Acid pKa: 2.9899197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7822457
• LogD (pH = 7.4): -1.7862673
• Log P: 1.689509
• Molar Refractivity: 67.3733 cm^3
• Polarizability: 25.092459 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%