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

• ChemBase ID: 236207
• Molecular Formular: C16H21BN2O2
• Molecular Mass: 284.16114
• Monoisotopic Mass: 284.16960832
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-8-5-7-13(11-14)12-19-10-6-9-18-19/h5-11H,12H2,1-4H3
• InChIKey: NUEAUQNGJKTJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20527118
• PubChem SID: 164292117
• PubChem CID: 71306560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9507768
• LogD (pH = 7.4): 3.9508984
• Log P: 3.9509
• Molar Refractivity: 89.2291 cm^3
• Polarizability: 32.16295 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.743

Product Information

• Purity: 95%