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

• ChemBase ID: 802762
• Molecular Formular: C10H17BN2O2
• Molecular Mass: 208.06518
• Monoisotopic Mass: 208.13830819
• SMILES: CC1(C)OB(OC1(C)C)c1n(cnc1)C
• Canonical SMILES: Cn1cncc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-7-13(8)5/h6-7H,1-5H3
• InChIKey: SNKPPKAANOYIRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
• Synonyms: 1-METHYL-1H-IMIDAZOLE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 942070-72-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5628145
• LogD (pH = 7.4): 1.7911562
• Log P: 1.7955
• Molar Refractivity: 52.8179 cm^3
• Polarizability: 22.583254 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%