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

• ChemBase ID: 803553
• Molecular Formular: C14H17BrN2O3
• Molecular Mass: 341.20038
• Monoisotopic Mass: 340.04225441
• SMILES: c1(nn(c2ccc(cc12)OC)C(=O)OC(C)(C)C)CBr
• Canonical SMILES: BrCc1nn(c2c1cc(OC)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17BrN2O3/c1-14(2,3)20-13(18)17-12-6-5-9(19-4)7-10(12)11(8-15)16-17/h5-7H,8H2,1-4H3
• InChIKey: OJCITAWWKODFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(bromomethyl)-5-methoxy-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(bromomethyl)-5-methoxyindazole-1-carboxylate
• Synonyms: TERT-BUTYL 3-(BROMOMETHYL)-5-METHOXY-1H-INDAZOLE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9859056
• LogD (pH = 7.4): 2.9859056
• Log P: 2.9859056
• Molar Refractivity: 79.564 cm^3
• Polarizability: 31.645138 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%