2-(4-amino-2-ethoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 160061
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)c1c(cc(cc1)N)OCC
• Canonical SMILES: CCOc1cc(N)ccc1N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C16H14N2O3/c1-2-21-14-9-10(17)7-8-13(14)18-15(19)11-5-3-4-6-12(11)16(18)20/h3-9H,2,17H2,1H3
• InChIKey: CWFMBSOEQIOZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-2-ethoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-amino-2-ethoxyphenyl)isoindole-1,3-dione
• Synonyms: 2-(4-Amino-2-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione; 2-(4-Amino-2-ethoxyphenyl)pthalimide

Database IDs

• CAS Number: 106981-52-6
• PubChem SID: 162254196
• PubChem CID: 20231437

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9444362
• LogD (pH = 7.4): 1.9452578
• Log P: 1.9452683
• Molar Refractivity: 79.9013 cm^3
• Polarizability: 29.595915 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 190-192°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere