1-tert-butyl 5-methyl 3-iodo-1H-indazole-1,5-dicarboxylate

• ChemBase ID: 803531
• Molecular Formular: C14H15IN2O4
• Molecular Mass: 402.18437
• Monoisotopic Mass: 402.00765497
• SMILES: c1(nn(c2ccc(cc12)C(=O)OC)C(=O)OC(C)(C)C)I
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(I)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H15IN2O4/c1-14(2,3)21-13(19)17-10-6-5-8(12(18)20-4)7-9(10)11(15)16-17/h5-7H,1-4H3
• InChIKey: GLKLIQCSYBOCII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 5-methyl 3-iodo-1H-indazole-1,5-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 5-methyl 3-iodoindazole-1,5-dicarboxylate
• Synonyms: 1-TERT-BUTYL 5-METHYL 3-IODO-1H-INDAZOLE-1,5-DICARBOXYLATE

Database IDs

• CAS Number: 944904-57-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2543766
• LogD (pH = 7.4): 3.2543766
• Log P: 3.2543766
• Molar Refractivity: 85.8685 cm^3
• Polarizability: 34.31432 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%