4-bromo-7-methyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 87183
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: Brc1c2c(c(cc1)C)NC(=O)C2=O
• Canonical SMILES: O=C1Nc2c(C1=O)c(Br)ccc2C
• InChI: InChI=1S/C9H6BrNO2/c1-4-2-3-5(10)6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
• InChIKey: VYPAAYCDBZXFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-methyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 4-bromo-7-methyl-1H-indole-2,3-dione
• Synonyms: 4-Bromo-7-methylisatin 98%; 4-bromo-7-methyl-2,3-dihydro-1H-indole-2,3-dione; 4-BROMO-7-METHYLISATIN

Database IDs

• CAS Number: 874375-17-4
• MDL Number: MFCD06659469
• PubChem SID: 162074299
• PubChem CID: 24721366

CALCULATED PROPERTIES

• Acid pKa: 8.875869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.883544
• LogD (pH = 7.4): 2.8701594
• Log P: 2.8837175
• Molar Refractivity: 53.139 cm^3
• Polarizability: 19.240387 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%; 98%