ethyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate

• ChemBase ID: 291944
• Molecular Formular: C16H21BN2O4
• Molecular Mass: 316.15994
• Monoisotopic Mass: 316.15943756
• SMILES: CCOC(=O)c1n[nH]c2cc(ccc12)B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H21BN2O4/c1-6-21-14(20)13-11-8-7-10(9-12(11)18-19-13)17-22-15(2,3)16(4,5)23-17/h7-9H,6H2,1-5H3,(H,18,19)
• InChIKey: MHQAUOWKFQERAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
• IUPAC Traditional name: ethyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate
• Synonyms: Ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-3-carboxylate

Database IDs

• CAS Number: 947191-20-0
• MDL Number: MFCD11617921
• PubChem SID: 180677475
• PubChem CID: 53408352

CALCULATED PROPERTIES

• Acid pKa: 8.04844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.610403
• LogD (pH = 7.4): 3.5259407
• Log P: 3.6116
• Molar Refractivity: 82.1301 cm^3
• Polarizability: 34.595776 Å^3
• Polar Surface Area: 73.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%