ethyl 2-acetyl-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoate

• ChemBase ID: 302405
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: CCOC(=O)C(CCCN1C(=O)c2ccccc2C1=O)C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)C)CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H19NO5/c1-3-23-17(22)12(11(2)19)9-6-10-18-15(20)13-7-4-5-8-14(13)16(18)21/h4-5,7-8,12H,3,6,9-10H2,1-2H3
• InChIKey: XDGCOSMBEZEXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-acetyl-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoate
• IUPAC Traditional name: ethyl 2-acetyl-5-(1,3-dioxoisoindol-2-yl)pentanoate
• Synonyms: Ethyl acetopropylphthalimide; Ethyl 2-(3-N-phthalimidopropyl)acetoacetate; 2-(3-N-邻苯二甲酰亚胺丙基)乙酰乙酸乙酯

Database IDs

• CAS Number: 55747-45-0
• EC Number: 000-000-0
• MDL Number: MFCD00399474

CALCULATED PROPERTIES

• Acid pKa: 11.4420395
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1656642
• LogD (pH = 7.4): 2.1656256
• Log P: 1.9323314
• Molar Refractivity: 83.712 cm^3
• Polarizability: 31.608711 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%