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

• ChemBase ID: 58241
• Molecular Formular: C13H11N3O2
• Molecular Mass: 241.24534
• Monoisotopic Mass: 241.08512661
• SMILES: c1c[nH]c(n1)CCN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C1N(CCc2ncc[nH]2)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H11N3O2/c17-12-9-3-1-2-4-10(9)13(18)16(12)8-5-11-14-6-7-15-11/h1-4,6-7H,5,8H2,(H,14,15)
• InChIKey: UACMVISDTWGEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-[2-(1H-imidazol-2-yl)ethyl]isoindole-1,3-dione
• Synonyms: 2-[2-(1H-Imidazol-2-yl)ethyl]-1H-isoindole-1,3(2H)-dione; 2-[2-(1H-imidazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD15146447
• PubChem SID: 162063004
• PubChem CID: 353611

CALCULATED PROPERTIES

• Acid pKa: 12.9466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04338632
• LogD (pH = 7.4): 0.78307486
• Log P: 0.8332814
• Molar Refractivity: 65.8053 cm^3
• Polarizability: 24.246714 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.21

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%