tert-butyl 5-bromo-3-iodo-1H-indazole-1-carboxylate

• ChemBase ID: 288526
• Molecular Formular: C12H12BrIN2O2
• Molecular Mass: 423.04435
• Monoisotopic Mass: 421.91268763
• SMILES: Ic1nn(C(=O)OC(C)(C)C)c2c1cc(Br)cc2
• Canonical SMILES: Brc1ccc2c(c1)c(I)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H12BrIN2O2/c1-12(2,3)18-11(17)16-9-5-4-7(13)6-8(9)10(14)15-16/h4-6H,1-3H3
• InChIKey: RUXGCTDRNQBDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-3-iodo-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
• Synonyms: 1-Boc-5-Bromo-3-iodo-1H-indazole

Database IDs

• CAS Number: 459133-68-7
• MDL Number: MFCD09056828
• PubChem SID: 180674057
• PubChem CID: 53439660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0196524
• LogD (pH = 7.4): 4.0196524
• Log P: 4.0196524
• Molar Refractivity: 81.466 cm^3
• Polarizability: 32.787064 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%