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

• ChemBase ID: 291134
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: CCOc1ccc2c(n(C(C)(C)C)cn2)c1
• Canonical SMILES: CCOc1ccc2c(c1)n(cn2)C(C)(C)C
• InChI: InChI=1S/C13H18N2O/c1-5-16-10-6-7-11-12(8-10)15(9-14-11)13(2,3)4/h6-9H,5H2,1-4H3
• InChIKey: BBILNFAVMQFQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1314987-30-8
• MDL Number: MFCD19684117
• PubChem SID: 180676665
• PubChem CID: 54758746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3214335
• LogD (pH = 7.4): 2.725465
• Log P: 2.7362764
• Molar Refractivity: 64.8826 cm^3
• Polarizability: 26.319427 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%