tert-butyl 5-(benzyloxy)-3-iodo-1H-indazole-1-carboxylate

• ChemBase ID: 803535
• Molecular Formular: C19H19IN2O3
• Molecular Mass: 450.27023
• Monoisotopic Mass: 450.04404048
• SMILES: c1(nn(c2ccc(cc12)OCc1ccccc1)C(=O)OC(C)(C)C)I
• Canonical SMILES: Ic1nn(c2c1cc(OCc1ccccc1)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H19IN2O3/c1-19(2,3)25-18(23)22-16-10-9-14(11-15(16)17(20)21-22)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
• InChIKey: APYXKIIUDPMJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 854633-04-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8177013
• LogD (pH = 7.4): 4.8177013
• Log P: 4.8177013
• Molar Refractivity: 104.919 cm^3
• Polarizability: 41.820873 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%