1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole

• ChemBase ID: 807573
• Molecular Formular: C10H17BN2O2
• Molecular Mass: 208.06518
• Monoisotopic Mass: 208.13830819
• SMILES: n1(cnc(c1)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: Cn1cnc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-13(5)7-12-8/h6-7H,1-5H3
• InChIKey: YWYZQIGPEUQCSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
• Synonyms: 1-METHYL-4-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-1H-IMIDAZOLE

Database IDs

• CAS Number: 1083180-01-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1479642
• LogD (pH = 7.4): 2.5427835
• Log P: 2.5514
• Molar Refractivity: 53.8781 cm^3
• Polarizability: 22.585629 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%