2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole

• ChemBase ID: 239178
• Molecular Formular: C15H19BN2O2
• Molecular Mass: 270.13456
• Monoisotopic Mass: 270.15395826
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)12-7-5-6-11(10-12)13-17-8-9-18-13/h5-10H,1-4H3,(H,17,18)
• InChIKey: DOIOZOSFTAZNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole
• Synonyms: 2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazole

Database IDs

• MDL Number: MFCD22392054
• PubChem SID: 164295088
• PubChem CID: 71756346

CALCULATED PROPERTIES

• Acid pKa: 12.645383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.066188
• LogD (pH = 7.4): 3.7712312
• Log P: 3.802
• Molar Refractivity: 83.7695 cm^3
• Polarizability: 31.090738 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.597

Product Information

• Purity: 95%