2,7-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole

• ChemBase ID: 88230
• Molecular Formular: C15H21BN2O2
• Molecular Mass: 272.15044
• Monoisotopic Mass: 272.16960832
• SMILES: n1c2c(cn1C)c(ccc2C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cn1nc2c(c1)c(ccc2C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H21BN2O2/c1-10-7-8-12(11-9-18(6)17-13(10)11)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
• InChIKey: NYRZYIOJTQVXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104565
• PubChem CID: 44119506

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.042795
• LogD (pH = 7.4): 4.0428
• Log P: 4.0428
• Molar Refractivity: 85.7359 cm^3
• Polarizability: 31.871433 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold