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

• ChemBase ID: 803558
• Molecular Formular: C13H14BrClN2O2
• Molecular Mass: 345.61946
• Monoisotopic Mass: 343.99271738
• SMILES: c1(nn(c2ccc(cc12)Cl)C(=O)OC(C)(C)C)CBr
• Canonical SMILES: BrCc1nn(c2c1cc(Cl)cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14BrClN2O2/c1-13(2,3)19-12(18)17-11-5-4-8(15)6-9(11)10(7-14)16-17/h4-6H,7H2,1-3H3
• InChIKey: CRTSOAUNUCOUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 944899-43-8

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.7476215
• LogD (pH = 7.4): 3.7476215
• Log P: 3.7476215
• Molar Refractivity: 77.9056 cm^3
• Polarizability: 31.036238 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%