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

• ChemBase ID: 800750
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H19BN2O2/c1-10(2)11(3,4)16-12(15-10)8-9-6-7-14(5)13-9/h6-7H,8H2,1-5H3
• InChIKey: IDICVFOFBORSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.409417
• LogD (pH = 7.4): 2.409499
• Log P: 2.4095
• Molar Refractivity: 68.9293 cm^3
• Polarizability: 24.426594 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%