methyl 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetate

• ChemBase ID: 271000
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)c2c(C1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C11H11NO3/c1-15-10(13)7-12-6-8-4-2-3-5-9(8)11(12)14/h2-5H,6-7H2,1H3
• InChIKey: UWCZAKDBXHZFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1-oxo-3H-isoindol-2-yl)acetate
• Synonyms: methyl 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetate

Database IDs

• MDL Number: MFCD04124610
• PubChem SID: 164326910
• PubChem CID: 1473535

CALCULATED PROPERTIES

• Acid pKa: 15.26055
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6463429
• LogD (pH = 7.4): 0.6463429
• Log P: 0.64634293
• Molar Refractivity: 54.3381 cm^3
• Polarizability: 20.589653 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%