1-tert-butyl 6-methyl 1H-indazole-1,6-dicarboxylate

• ChemBase ID: 289650
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: O=C(n1ncc2c1cc(C(=O)OC)cc2)OC(C)(C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(nc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16N2O4/c1-14(2,3)20-13(18)16-11-7-9(12(17)19-4)5-6-10(11)8-15-16/h5-8H,1-4H3
• InChIKey: QWMRWZQWWSEPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 6-methyl 1H-indazole-1,6-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 6-methyl indazole-1,6-dicarboxylate
• Synonyms: 1-tert-Butyl 6-methyl 1H-indazole-1,6-dicarboxylate

Database IDs

• CAS Number: 1126424-50-7
• MDL Number: MFCD17016051
• PubChem SID: 180675181
• PubChem CID: 59490873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2928445
• LogD (pH = 7.4): 2.2928445
• Log P: 2.2928445
• Molar Refractivity: 72.7979 cm^3
• Polarizability: 29.038166 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%