tert-butyl 5,6-difluoro-3-iodo-1H-indazole-1-carboxylate

• ChemBase ID: 803525
• Molecular Formular: C12H11F2IN2O2
• Molecular Mass: 380.1292164
• Monoisotopic Mass: 379.98333204
• SMILES: c1(nn(c2cc(c(cc12)F)F)C(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(n1nc(c2c1cc(F)c(c2)F)I)OC(C)(C)C
• InChI: InChI=1S/C12H11F2IN2O2/c1-12(2,3)19-11(18)17-9-5-8(14)7(13)4-6(9)10(15)16-17/h4-5H,1-3H3
• InChIKey: MWTLZOCZPCBQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5,6-difluoro-3-iodo-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5,6-difluoro-3-iodoindazole-1-carboxylate
• Synonyms: TERT-BUTYL 5,6-DIFLUORO-3-IODO-1H-INDAZOLE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5363035
• LogD (pH = 7.4): 3.5363035
• Log P: 3.5363035
• Molar Refractivity: 74.276 cm^3
• Polarizability: 29.444994 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%