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

• ChemBase ID: 88507
• Molecular Formular: C14H25BN2O2
• Molecular Mass: 264.1715
• Monoisotopic Mass: 264.20090845
• SMILES: B1(c2cn(CCC(C)C)nc2)OC(C)(C(O1)(C)C)C
• Canonical SMILES: CC(CCn1ncc(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H25BN2O2/c1-11(2)7-8-17-10-12(9-16-17)15-18-13(3,4)14(5,6)19-15/h9-11H,7-8H2,1-6H3
• InChIKey: YFNOUGJZNHTYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 777063-41-9
• MDL Number: MFCD05663867
• PubChem SID: 162075453
• PubChem CID: 2759831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.712168
• LogD (pH = 7.4): 3.7121997
• Log P: 3.7122
• Molar Refractivity: 83.0387 cm^3
• Polarizability: 29.94187 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%