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

• ChemBase ID: 800749
• Molecular Formular: C10H17BN2O2
• Molecular Mass: 208.06518
• Monoisotopic Mass: 208.13830819
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1n[nH]cc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cc[nH]n1
• InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)7-8-5-6-12-13-8/h5-6H,7H2,1-4H3,(H,12,13)
• InChIKey: LXXRKICIJMGFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 14.45926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4628851
• LogD (pH = 7.4): 2.4629986
• Log P: 2.463
• Molar Refractivity: 53.7133 cm^3
• Polarizability: 22.666878 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%