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

• ChemBase ID: 71343
• Molecular Formular: C9H15BN2O2
• Molecular Mass: 194.0386
• Monoisotopic Mass: 194.12265813
• SMILES: B1(c2n[nH]cc2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc[nH]n1
• InChI: InChI=1S/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7/h5-6H,1-4H3,(H,11,12)
• InChIKey: KWLOIDOKWUESNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• Synonyms: 1H-Pyrazole-5-boronic acid pinacol ester; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1H-Pyrazole-3-boronic acid pinacol ester; 1H-吡唑-3-硼酸频哪酯

Database IDs

• CAS Number: 844501-71-9
• MDL Number: MFCD09743409; MFCD07368044
• PubChem SID: 162036933
• PubChem CID: 21931539

CALCULATED PROPERTIES

• Acid pKa: 10.686179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9263906
• LogD (pH = 7.4): 2.926177
• Log P: 2.9264
• Molar Refractivity: 49.714 cm^3
• Polarizability: 20.823708 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-108°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%