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

• ChemBase ID: 80047
• Molecular Formular: C11H19BN2O2
• Molecular Mass: 222.09176
• Monoisotopic Mass: 222.15395826
• SMILES: O1B(c2c([nH]nc2C)C)OC(C1(C)C)(C)C
• Canonical SMILES: Cc1[nH]nc(c1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14)
• InChIKey: GNUDAJTUCJEBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• Synonyms: 3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester; 3,5-Dimethylpyrazole-4-boronic acid, pinacol ester; 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2dioxaborolan-2-yl)-1H-pyrazole; 3,5-Dimethyl-4-pyrazoleboronic acid pinacol ester; 3,5-Dimethylpyrazole-4-boronic acid pinacol ester; 3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吡唑; 3,5-二甲基-4-吡唑硼酸频哪醇酯; 3,5-二甲基吡唑-4-硼酸频那醇酯

Database IDs

• CAS Number: 857530-80-4
• MDL Number: MFCD05663852
• PubChem SID: 162067167; 24882751
• PubChem CID: 16217713

CALCULATED PROPERTIES

• Acid pKa: 9.603686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4116082
• LogD (pH = 7.4): 2.4102416
• Log P: 2.4129
• Molar Refractivity: 59.1417 cm^3
• Polarizability: 24.340788 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-168 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H19BN2O2

DETAILS

Sigma Aldrich - 636010

Packaging
1, 5 g in glass bottle