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

• ChemBase ID: 34304
• Molecular Formular: C12H10BrNO4
• Molecular Mass: 312.1161
• Monoisotopic Mass: 310.97931981
• SMILES: c1cc2c(cc1)C(=O)N(C2=O)CCC(Br)C(=O)O
• Canonical SMILES: BrC(C(=O)O)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10BrNO4/c13-9(12(17)18)5-6-14-10(15)7-3-1-2-4-8(7)11(14)16/h1-4,9H,5-6H2,(H,17,18)
• InChIKey: PALKPTNUIUCQQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35197-64-9
• MDL Number: MFCD12027048
• PubChem SID: 160997611
• PubChem CID: 594891

CALCULATED PROPERTIES

• Acid pKa: 2.725137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1882184
• LogD (pH = 7.4): -1.9824811
• Log P: 1.5169835
• Molar Refractivity: 67.2336 cm^3
• Polarizability: 25.011202 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%