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

• ChemBase ID: 803556
• Molecular Formular: C20H21BrN2O3
• Molecular Mass: 417.29634
• Monoisotopic Mass: 416.07355454
• SMILES: c1(nn(c2ccc(cc12)OCc1ccccc1)C(=O)OC(C)(C)C)CBr
• Canonical SMILES: BrCc1nn(c2c1cc(OCc1ccccc1)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H21BrN2O3/c1-20(2,3)26-19(24)23-18-10-9-15(11-16(18)17(12-21)22-23)25-13-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3
• InChIKey: XCUILBNQOWFSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944904-81-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7103786
• LogD (pH = 7.4): 4.7103786
• Log P: 4.7103786
• Molar Refractivity: 104.1766 cm^3
• Polarizability: 41.15309 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%