1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

• ChemBase ID: 63146
• Molecular Formular: C14H19BN2O2
• Molecular Mass: 258.12386
• Monoisotopic Mass: 258.15395826
• SMILES: C1(C)(C)OB(c2ccc3n(C)ncc3c2)OC1(C)C
• Canonical SMILES: Cn1ncc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-6-7-12-10(8-11)9-16-17(12)5/h6-9H,1-5H3
• InChIKey: TWHDNOZTKLOCGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• IUPAC Traditional name: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• Synonyms: 1-Methylindazole-5-boronic acid pinacol ester

Database IDs

• CAS Number: 1235469-00-7
• MDL Number: MFCD15071438
• PubChem SID: 162028885
• PubChem CID: 46941573

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2688944
• LogD (pH = 7.4): 3.2689
• Log P: 3.2689
• Molar Refractivity: 80.9442 cm^3
• Polarizability: 30.092134 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%