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

• ChemBase ID: 64535
• Molecular Formular: C14H19BN2O2
• Molecular Mass: 258.12386
• Monoisotopic Mass: 258.15395826
• SMILES: B1(c2cc3nn(cc3cc2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1cc2c(n1)cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-17(5)16-12(10)8-11/h6-9H,1-5H3
• InChIKey: VHMKRODPCQSCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
• IUPAC Traditional name: 2-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• Synonyms: 2-Methyl-2H-indazole-6-boronic acid, pinacol ester; 2-Methyl-2H-indazole-6-boronic acid pinacol ester

Database IDs

• CAS Number: 1204580-79-9
• MDL Number: MFCD11109435
• PubChem SID: 162030274
• PubChem CID: 44118252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.575597
• LogD (pH = 7.4): 3.5756
• Log P: 3.5756
• Molar Refractivity: 80.6947 cm^3
• Polarizability: 30.101978 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 96%