5-bromo-1-tert-butyl-6-ethoxy-1H-1,3-benzodiazole

• ChemBase ID: 291101
• Molecular Formular: C13H17BrN2O
• Molecular Mass: 297.19088
• Monoisotopic Mass: 296.05242517
• SMILES: CCOc1c(Br)cc2c(n(C(C)(C)C)cn2)c1
• Canonical SMILES: CCOc1cc2c(cc1Br)ncn2C(C)(C)C
• InChI: InChI=1S/C13H17BrN2O/c1-5-17-12-7-11-10(6-9(12)14)15-8-16(11)13(2,3)4/h6-8H,5H2,1-4H3
• InChIKey: UTWAHJMUSZXDKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-tert-butyl-6-ethoxy-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-1-tert-butyl-6-ethoxy-1,3-benzodiazole
• Synonyms: 5-Bromo-1-(tert-butyl)-6-ethoxy-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1314988-54-9
• MDL Number: MFCD19684114
• PubChem SID: 180676632
• PubChem CID: 54758738

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1739166
• LogD (pH = 7.4): 3.497787
• Log P: 3.505029
• Molar Refractivity: 72.5054 cm^3
• Polarizability: 28.985844 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%