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

• ChemBase ID: 801892
• Molecular Formular: C12H19BN2O4
• Molecular Mass: 266.10126
• Monoisotopic Mass: 266.1437875
• SMILES: CC1(C)OB(OC1(C)C)c1[nH]nc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O4/c1-6-17-10(16)8-7-9(15-14-8)13-18-11(2,3)12(4,5)19-13/h7H,6H2,1-5H3,(H,14,15)
• InChIKey: JNESQBVKELBKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-3-carboxylate
• Synonyms: 3-(ETHOXYCARBONYL)PYRAZOLE-5-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• Acid pKa: 7.7352557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.457242
• LogD (pH = 7.4): 2.2995653
• Log P: 2.4597
• Molar Refractivity: 65.0557 cm^3
• Polarizability: 27.134983 Å^3
• Polar Surface Area: 73.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%