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

• ChemBase ID: 803523
• Molecular Formular: C12H12FIN2O2
• Molecular Mass: 362.1387532
• Monoisotopic Mass: 361.99275385
• SMILES: c1(nn(c2ccc(cc12)F)C(=O)OC(C)(C)C)I
• Canonical SMILES: Fc1ccc2c(c1)c(I)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H12FIN2O2/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: SBFXIQSGGWRHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-fluoro-3-iodo-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-fluoro-3-iodoindazole-1-carboxylate
• Synonyms: 1H-INDAZOLE-1-CARBOXYLIC ACID, 5-FLUORO-3-IODO-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 944904-49-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3936017
• LogD (pH = 7.4): 3.3936017
• Log P: 3.3936017
• Molar Refractivity: 74.0596 cm^3
• Polarizability: 29.59922 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%