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

• ChemBase ID: 63411
• Molecular Formular: C14H19BN2O2
• Molecular Mass: 258.12386
• Monoisotopic Mass: 258.15395826
• SMILES: C1(C(C)(C)OB(c2cccc3c2n(nc3)C)O1)(C)C
• Canonical SMILES: Cn1ncc2c1c(ccc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-8-6-7-10-9-16-17(5)12(10)11/h6-9H,1-5H3
• InChIKey: MELFTEDRTVBZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 1-methyl-7-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• Synonyms: 1-Methylindazole-7-boronic acid pinacol ester

Database IDs

• CAS Number: 1313738-64-5
• MDL Number: MFCD15071446
• PubChem SID: 162029150
• PubChem CID: 57415874

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2688975
• LogD (pH = 7.4): 3.2689
• Log P: 3.2689
• Molar Refractivity: 80.9442 cm^3
• Polarizability: 30.096006 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%