methyl 2-bromo-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate

• ChemBase ID: 278146
• Molecular Formular: C12H10BrNO4
• Molecular Mass: 312.1161
• Monoisotopic Mass: 310.97931981
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(C(=O)OC)Br
• Canonical SMILES: COC(=O)C(CN1C(=O)c2c(C1=O)cccc2)Br
• InChI: InChI=1S/C12H10BrNO4/c1-18-12(17)9(13)6-14-10(15)7-4-2-3-5-8(7)11(14)16/h2-5,9H,6H2,1H3
• InChIKey: SRIHQCPYXNQAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate
• IUPAC Traditional name: methyl 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanoate
• Synonyms: methyl 2-bromo-3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate

Database IDs

• MDL Number: MFCD22741330
• PubChem SID: 164334056
• PubChem CID: 319194

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6029179
• LogD (pH = 7.4): 1.6029179
• Log P: 1.6029179
• Molar Refractivity: 67.1373 cm^3
• Polarizability: 25.236546 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%