tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate

• ChemBase ID: 92328
• Molecular Formular: C18H25BN2O4
• Molecular Mass: 344.2131
• Monoisotopic Mass: 344.19073769
• SMILES: n1(c2ccc(cc2cn1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(n1ncc2c1ccc(c2)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
• InChIKey: MMXDKXUKSKMROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
• Synonyms: tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate; tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate; 1-(tert-Butoxycarbonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole; 1H-Indazole-5-boronic acid, pinacol ester, N1-BOC protected; 1-Boc-5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

Database IDs

• CAS Number: 864771-44-8
• MDL Number: MFCD08437629
• PubChem SID: 162079026
• PubChem CID: 18525862

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.307
• LogD (pH = 7.4): 4.307
• Log P: 4.307
• Molar Refractivity: 90.4277 cm^3
• Polarizability: 38.278065 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%; 97%