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

• ChemBase ID: 289394
• Molecular Formular: C13H23BN2O2
• Molecular Mass: 250.14492
• Monoisotopic Mass: 250.18525839
• SMILES: CC1(C)C(C)(C)OB(c2nn(CC(C)C)cc2)O1
• Canonical SMILES: CC(Cn1ccc(n1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H23BN2O2/c1-10(2)9-16-8-7-11(15-16)14-17-12(3,4)13(5,6)18-14/h7-8,10H,9H2,1-6H3
• InChIKey: OPNPCVUKFYMRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1036757-43-3
• PubChem SID: 180674925
• PubChem CID: 59325399

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.086796
• LogD (pH = 7.4): 4.0868
• Log P: 4.0868
• Molar Refractivity: 78.6742 cm^3
• Polarizability: 28.10407 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%