2-(6-bromo-3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid

• ChemBase ID: 12460
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: c1(cc2c(cc1)C(=O)NC2CC(=O)O)Br
• Canonical SMILES: OC(=O)CC1NC(=O)c2c1cc(Br)cc2
• InChI: InChI=1S/C10H8BrNO3/c11-5-1-2-6-7(3-5)8(4-9(13)14)12-10(6)15/h1-3,8H,4H2,(H,12,15)(H,13,14)
• InChIKey: XVXSSJSVLDUNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid
• IUPAC Traditional name: (6-bromo-3-oxo-1,2-dihydroisoindol-1-yl)acetic acid
• Synonyms: (6-Bromo-3-oxo-2,3-dihydro-1H-isoindol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD00452404
• PubChem SID: 160975767
• PubChem CID: 3095114

CALCULATED PROPERTIES

• Acid pKa: 2.9785607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1397964
• LogD (pH = 7.4): -2.1347828
• Log P: 1.3423052
• Molar Refractivity: 56.6647 cm^3
• Polarizability: 21.495432 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false