2-chloro-1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole

• ChemBase ID: 798485
• Molecular Formular: C14H22BClN2O3
• Molecular Mass: 312.60008
• Monoisotopic Mass: 312.14120065
• SMILES: CC1(C)OB(OC1(C)C)c1n(c(nc1)Cl)C1OCCCC1
• Canonical SMILES: Clc1ncc(n1C1CCCCO1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H22BClN2O3/c1-13(2)14(3,4)21-15(20-13)10-9-17-12(16)18(10)11-7-5-6-8-19-11/h9,11H,5-8H2,1-4H3
• InChIKey: PWGDGTMRINKIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-chloro-1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
• Synonyms: 2-chloro-1-(tetrahydro-2h-pyran-2-yl)-1h-imidazole-5-boronic acid pinacol ester

Database IDs

• CAS Number: 1029684-36-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5896044
• LogD (pH = 7.4): 3.5901926
• Log P: 3.5902
• Molar Refractivity: 75.8773 cm^3
• Polarizability: 31.98771 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%