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

• ChemBase ID: 803557
• Molecular Formular: C13H14BrN3O4
• Molecular Mass: 356.17196
• Monoisotopic Mass: 355.01676794
• SMILES: c1(nn(c2ccc(cc12)[N+](=O)[O-])C(=O)OC(C)(C)C)CBr
• Canonical SMILES: BrCc1nn(c2c1cc(cc2)[N+](=O)[O-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14BrN3O4/c1-13(2,3)21-12(18)16-11-5-4-8(17(19)20)6-9(11)10(7-14)15-16/h4-6H,7H2,1-3H3
• InChIKey: KUBBZSQVYYZRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942189-50-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.083561
• LogD (pH = 7.4): 3.083561
• Log P: 3.083561
• Molar Refractivity: 79.4213 cm^3
• Polarizability: 31.12323 Å^3
• Polar Surface Area: 87.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%