tert-butyl 5-bromo-4-methyl-1H-indazole-1-carboxylate

• ChemBase ID: 90485
• Molecular Formular: C13H15BrN2O2
• Molecular Mass: 311.1744
• Monoisotopic Mass: 310.03168973
• SMILES: n1(ncc2c1ccc(c2C)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1C)cnn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15BrN2O2/c1-8-9-7-15-16(11(9)6-5-10(8)14)12(17)18-13(2,3)4/h5-7H,1-4H3
• InChIKey: QKQQBBWNZUNQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-bromo-4-methyl-1H-indazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-bromo-4-methylindazole-1-carboxylate
• Synonyms: tert-Butyl 5-bromo-4-methyl-1H-imidazole-1-carboxylate; 5-Bromo-4-methyl-1H-indazole, N1-BOC protected

Database IDs

• PubChem SID: 162104762
• PubChem CID: 53395588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5715415
• LogD (pH = 7.4): 3.5715415
• Log P: 3.5715415
• Molar Refractivity: 73.4366 cm^3
• Polarizability: 29.113203 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold