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

• ChemBase ID: 63384
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: c1cc(B2OC(C)(C)C(C)(C)O2)c2c(cn[nH]2)c1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc2c1[nH]nc2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9-8-15-16-11(9)10/h5-8H,1-4H3,(H,15,16)
• InChIKey: KZRYMNAPWVDMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• Synonyms: 1H-Indazole-7-boronic acid pinacol ester; 7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

Database IDs

• CAS Number: 915411-02-8
• MDL Number: MFCD08059264
• PubChem SID: 162029123
• PubChem CID: 45790942

CALCULATED PROPERTIES

• Log P: 3.3224
• Molar Refractivity: 65.7282 cm^3
• Polarizability: 28.333002 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.437318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3223917
• LogD (pH = 7.4): 3.3220112

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%