2-[3-(2-aminophenyl)-3-oxopropyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 44797
• Molecular Formular: C17H14N2O3
• Molecular Mass: 294.30466
• Monoisotopic Mass: 294.10044232
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCC(=O)c1c(N)cccc1
• Canonical SMILES: O=C(c1ccccc1N)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H14N2O3/c18-14-8-4-3-7-13(14)15(20)9-10-19-16(21)11-5-1-2-6-12(11)17(19)22/h1-8H,9-10,18H2
• InChIKey: RQZRDXVYNVKYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-aminophenyl)-3-oxopropyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[3-(2-aminophenyl)-3-oxopropyl]isoindole-1,3-dione
• Synonyms: 2'-Amino-3-phthalimid-1-ylpropiophenone; N-[3-(2-Aminophenyl)-3-oxopropyl]phthalimide; 2-[3-(2-Aminophenyl)-3-oxopropyl]-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 17515-32-1
• MDL Number: MFCD09865034
• PubChem SID: 162049560
• PubChem CID: 42544372

CALCULATED PROPERTIES

• Acid pKa: 15.6568165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2071269
• LogD (pH = 7.4): 2.2074046
• Log P: 2.2074082
• Molar Refractivity: 83.513 cm^3
• Polarizability: 30.451843 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%