1-(2-methylpropyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 802845
• Molecular Formular: C13H23BN2O2
• Molecular Mass: 250.14492
• Monoisotopic Mass: 250.18525839
• SMILES: n1(nccc1B1OC(C(O1)(C)C)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1nccc1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H23BN2O2/c1-10(2)9-16-11(7-8-15-16)14-17-12(3,4)13(5,6)18-14/h7-8,10H,9H2,1-6H3
• InChIKey: UCTGHVVGYUCXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-methylpropyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• Synonyms: 1-(2-METHYLPROPYL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE

Database IDs

• CAS Number: 847818-75-1

CALCULATED PROPERTIES

• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3308885
• LogD (pH = 7.4): 3.3309
• Log P: 3.3309
• Molar Refractivity: 77.614 cm^3
• Polarizability: 28.100573 Å^3

PROPERTIES

Product Information

• Purity: 98%