2-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 177195
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)CCCCn1cc(nc1)c1cccnc1
• Canonical SMILES: O=C1N(CCCCn2cnc(c2)c2cccnc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19-16-7-1-2-8-17(16)20(26)24(19)11-4-3-10-23-13-18(22-14-23)15-6-5-9-21-12-15/h1-2,5-9,12-14H,3-4,10-11H2
• InChIKey: MOYLFIZRERPAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{4-[4-(pyridin-3-yl)imidazol-1-yl]butyl}isoindole-1,3-dione
• Synonyms: 2-[4-[4-(3-Pyridinyl)-1H-imidazol-1-yl]butyl]-1H-isoindole-1,3(2H)-dione; 2-(4-(4-(3-pyridinyl)-1h-imidazol-1-yl)butyl)-1h-isoindole-1,3(2h)-dione

Database IDs

• CAS Number: 173838-67-0
• PubChem SID: 164233105
• PubChem CID: 29942140

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8468556
• LogD (pH = 7.4): 2.208768
• Log P: 2.2167516
• Molar Refractivity: 98.2693 cm^3
• Polarizability: 37.87299 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-white Solid

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - P995160

Used in the preparation of erythromicins.