2-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 302513
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCc1ccccn1
• Canonical SMILES: O=C1N(CCc2ccccn2)C(=O)c2c1cccc2
• InChI: InChI=1S/C15H12N2O2/c18-14-12-6-1-2-7-13(12)15(19)17(14)10-8-11-5-3-4-9-16-11/h1-7,9H,8,10H2
• InChIKey: XDSOQPQMYBPJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: N-2-(2-Pyridylethyl)phthalimide; N-2-(2-吡啶乙基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 17624-26-9
• EC Number: 000-000-0
• MDL Number: MFCD03368393
• Beilstein Number: 223730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6984537
• LogD (pH = 7.4): 1.7418005
• Log P: 1.7423844
• Molar Refractivity: 70.8444 cm^3
• Polarizability: 26.506756 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C
• Boiling Point: 227°C/10mm

Safety Information

• TSCA Listed: 否

Product Information

• Purity: tech. 90%