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

• ChemBase ID: 87336
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: B1(c2ccc3c(c2)[nH]nc3)OC(C)(C(O1)(C)C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-6-5-9-8-15-16-11(9)7-10/h5-8H,1-4H3,(H,15,16)
• InChIKey: YDWZPHAJTNZBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• Synonyms: 1H-Indazole-6-boronic acid pinacol ester; 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole; 1H-Indazole-6-boronic acid, pinacol ester; 6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole; 1H-Indazole-6-boronic acid pinacol ester; 6-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吲唑; 1H-吲唑-6-硼酸频哪醇酯

Database IDs

• CAS Number: 937049-58-6; 861905-87-5
• MDL Number: MFCD07368067
• PubChem SID: 162074442
• PubChem CID: 44119250

CALCULATED PROPERTIES

• Acid pKa: 9.930893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3223743
• LogD (pH = 7.4): 3.3211536
• Log P: 3.3224
• Molar Refractivity: 65.7282 cm^3
• Polarizability: 28.332996 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-139 °C; 134-139°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Nitrogen

Product Information

• Purity: ≥95%; 95+%; 98%
• Empirical Formula (Hill Notation): C13H17BN2O2

DETAILS

Sigma Aldrich - 692735

Packaging
1, 5 g in glass bottle