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

• ChemBase ID: 803503
• Molecular Formular: C14H19BN2O3
• Molecular Mass: 274.12326
• Monoisotopic Mass: 274.14887288
• SMILES: c1(n[nH]c2cc(ccc12)OC)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]nc2B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)12-10-7-6-9(18-5)8-11(10)16-17-12/h6-8H,1-5H3,(H,16,17)
• InChIKey: ZCYMOJANJJIAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 6-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• Synonyms: 6-METHOXY-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 9.739748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7682748
• LogD (pH = 7.4): 3.7663665
• Log P: 3.7683
• Molar Refractivity: 72.5049 cm^3
• Polarizability: 30.841972 Å^3
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%