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

• ChemBase ID: 289665
• Molecular Formular: C14H25BN2O2
• Molecular Mass: 264.1715
• Monoisotopic Mass: 264.20090845
• SMILES: CC(C)CCn1nccc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC(CCn1nccc1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H25BN2O2/c1-11(2)8-10-17-12(7-9-16-17)15-18-13(3,4)14(5,6)19-15/h7,9,11H,8,10H2,1-6H3
• InChIKey: GUIPYLOXXJTKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 847818-77-3
• MDL Number: MFCD12405507
• PubChem SID: 180675196
• PubChem CID: 11254068

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6548884
• LogD (pH = 7.4): 3.6548998
• Log P: 3.6549
• Molar Refractivity: 82.292 cm^3
• Polarizability: 29.942541 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%