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

• ChemBase ID: 288029
• Molecular Formular: C19H27BN2O4
• Molecular Mass: 358.23968
• Monoisotopic Mass: 358.20638775
• SMILES: Cc1nn(C(=O)OC(C)(C)C)c2c1cc(B1OC(C)(C)C(O1)(C)C)cc2
• Canonical SMILES: Cc1nn(c2c1cc(cc2)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H27BN2O4/c1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4/h9-11H,1-8H3
• InChIKey: FQAORYQTZLGOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 864770-82-1
• MDL Number: MFCD13195073
• PubChem SID: 180673560
• PubChem CID: 57415707

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4776
• LogD (pH = 7.4): 4.4776
• Log P: 4.4776
• Molar Refractivity: 95.0192 cm^3
• Polarizability: 40.03982 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%