3-bromo-5-[1-(2,2-diethoxyethyl)-1H-imidazol-2-yl]pyridine

• ChemBase ID: 75473
• Molecular Formular: C14H18BrN3O2
• Molecular Mass: 340.21562
• Monoisotopic Mass: 339.05823883
• SMILES: n1c(c2cncc(c2)Br)n(CC(OCC)OCC)cc1
• Canonical SMILES: CCOC(Cn1ccnc1c1cncc(c1)Br)OCC
• InChI: InChI=1S/C14H18BrN3O2/c1-3-19-13(20-4-2)10-18-6-5-17-14(18)11-7-12(15)9-16-8-11/h5-9,13H,3-4,10H2,1-2H3
• InChIKey: UEJPUDQXIVTBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[1-(2,2-diethoxyethyl)-1H-imidazol-2-yl]pyridine
• IUPAC Traditional name: 3-bromo-5-[1-(2,2-diethoxyethyl)imidazol-2-yl]pyridine
• Synonyms: 3-Bromo-5-(1-(2,2-diethoxyethyl)-1H-imidazol-2-yl)pyridine; 3-Bromo-5-[1-(2,2-diethoxyethyl)-1H-imidazol-2-yl]pyridine 97%

Database IDs

• CAS Number: 941294-55-9
• MDL Number: MFCD09475819
• PubChem SID: 162040391
• PubChem CID: 26369822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1568491
• LogD (pH = 7.4): 2.588443
• Log P: 2.5998452
• Molar Refractivity: 90.7988 cm^3
• Polarizability: 31.652546 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%