tert-butyl N-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-N-propylcarbamate

• ChemBase ID: 298113
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: CCCN(CCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
• Canonical SMILES: CCCN(C(=O)OC(C)(C)C)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H24N2O4/c1-5-10-19(17(23)24-18(2,3)4)11-12-20-15(21)13-8-6-7-9-14(13)16(20)22/h6-9H,5,10-12H2,1-4H3
• InChIKey: FCUZSLQMBYWEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-N-propylcarbamate
• IUPAC Traditional name: tert-butyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-propylcarbamate
• Synonyms: tert-Butyl N-[2-(N-phthalamido)ethyl]-N-n-propylcarbamate; N-[2-(N-Boc-N-n-propylamino)ethyl]phthalimide; N-[2-(N-Boc-N-n-丙基氨基)乙基]邻苯二甲酸胺

Database IDs

• MDL Number: MFCD11846451
• PubChem SID: 180683644
• PubChem CID: 14925146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.715219
• LogD (pH = 7.4): 2.715219
• Log P: 2.715219
• Molar Refractivity: 91.2036 cm^3
• Polarizability: 34.47799 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%