1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole

• ChemBase ID: 798310
• Molecular Formular: C10H17BN2O2
• Molecular Mass: 208.06518
• Monoisotopic Mass: 208.13830819
• SMILES: CC1(C)OB(OC1(C)C)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-12-6-7-13(8)5/h6-7H,1-5H3
• InChIKey: PUEBUBYUYPLMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
• Synonyms: 1-methyl-1h-imidazole-2-boronic acid pinacol ester

Database IDs

• CAS Number: 553651-31-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.650006
• LogD (pH = 7.4): 2.760664
• Log P: 2.7623
• Molar Refractivity: 53.0379 cm^3
• Polarizability: 22.586586 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%