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

• ChemBase ID: 236822
• Molecular Formular: C16H21BN2O2
• Molecular Mass: 284.16114
• Monoisotopic Mass: 284.16960832
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(Cn2cncc2)ccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)Cn1ccnc1
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-7-5-6-13(10-14)11-19-9-8-18-12-19/h5-10,12H,11H2,1-4H3
• InChIKey: FGGDEKJYKHIKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-imidazole
• IUPAC Traditional name: 1-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}imidazole
• Synonyms: 1-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-imidazole

Database IDs

• MDL Number: MFCD18735901
• PubChem SID: 164292732
• PubChem CID: 71755791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8944318
• LogD (pH = 7.4): 3.5547724
• Log P: 3.6294
• Molar Refractivity: 78.1772 cm^3
• Polarizability: 32.17017 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.033

Product Information

• Purity: 95%