1-tert-butyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 291396
• Molecular Formular: C13H23BN2O2
• Molecular Mass: 250.14492
• Monoisotopic Mass: 250.18525839
• SMILES: CC1(C)C(C)(C)OB(c2cn(C(C)(C)C)nc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C13H23BN2O2/c1-11(2,3)16-9-10(8-15-16)14-17-12(4,5)13(6,7)18-14/h8-9H,1-7H3
• InChIKey: MXAMURVMMKANFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-tert-butyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(tert-Butyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 1256359-15-5
• MDL Number: MFCD16660302
• PubChem SID: 180676927
• PubChem CID: 53217109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.008072
• LogD (pH = 7.4): 3.0080996
• Log P: 3.0081
• Molar Refractivity: 78.4221 cm^3
• Polarizability: 28.099585 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%