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

• ChemBase ID: 88945
• Molecular Formular: C15H19BN2O2
• Molecular Mass: 270.13456
• Monoisotopic Mass: 270.15395826
• SMILES: B1(c2cc(ccc2)n2cccn2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C15H19BN2O2/c1-14(2)15(3,4)20-16(19-14)12-7-5-8-13(11-12)18-10-6-9-17-18/h5-11H,1-4H3
• InChIKey: GVSCNAOZDQCWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 1-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
• Synonyms: 1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole; 3-(1H-Pyrazol-1-yl)benzeneboronic acid, pinacol ester; 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole

Database IDs

• CAS Number: 852227-94-2
• MDL Number: MFCD07368520
• PubChem SID: 162075831
• PubChem CID: 4961249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8559427
• LogD (pH = 7.4): 3.8559992
• Log P: 3.856
• Molar Refractivity: 74.0748 cm^3
• Polarizability: 31.089397 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-76°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 97%; 98%