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

• ChemBase ID: 803549
• Molecular Formular: C13H15BrN2O2
• Molecular Mass: 311.1744
• Monoisotopic Mass: 310.03168973
• SMILES: c1(nn(c2ccccc12)C(=O)OC(C)(C)C)CBr
• Canonical SMILES: BrCc1nn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15BrN2O2/c1-13(2,3)18-12(17)16-11-7-5-4-6-9(11)10(8-14)15-16/h4-7H,8H2,1-3H3
• InChIKey: UKADXNQNCAFGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174180-42-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1435769
• LogD (pH = 7.4): 3.1435769
• Log P: 3.1435769
• Molar Refractivity: 73.1008 cm^3
• Polarizability: 29.0934 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%