1,4-dimethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase ID: 289683
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: CC1(C)C(C)(C)OB(c2c(C)cnn2C)O1
• Canonical SMILES: Cc1cnn(c1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H19BN2O2/c1-8-7-13-14(6)9(8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
• InChIKey: NOZSCXDKBYFTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1047644-76-7
• MDL Number: MFCD12400853
• PubChem SID: 180675214
• PubChem CID: 57826676

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5841897
• LogD (pH = 7.4): 2.5842
• Log P: 2.5842
• Molar Refractivity: 68.911 cm^3
• Polarizability: 24.342062 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%