4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

• ChemBase ID: 63286
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: c1ccc2c(cn[nH]2)c1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc2c1cn[nH]2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11/h5-8H,1-4H3,(H,15,16)
• InChIKey: YRPXZCWDXBNPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• Synonyms: Indazole-4-boronic acid pinacol ester; 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-indazole; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole; 1H-Indazole-4-boronic acid pinacol ester; 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE; 1H-吲唑-4-硼酸频哪酯

Database IDs

• CAS Number: 885618-33-7
• MDL Number: MFCD08059267
• PubChem SID: 162029025
• PubChem CID: 45480186

CALCULATED PROPERTIES

• Acid pKa: 10.079191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3223846
• LogD (pH = 7.4): 3.321514
• Log P: 3.3224
• Molar Refractivity: 65.7282 cm^3
• Polarizability: 28.335146 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%; 95+%; 98%