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

• ChemBase ID: 291102
• Molecular Formular: C14H19BrN2O
• Molecular Mass: 311.21746
• Monoisotopic Mass: 310.06807524
• SMILES: CCCOc1c(Br)cc2c(n(C(C)(C)C)cn2)c1
• Canonical SMILES: CCCOc1cc2c(cc1Br)ncn2C(C)(C)C
• InChI: InChI=1S/C14H19BrN2O/c1-5-6-18-13-8-12-11(7-10(13)15)16-9-17(12)14(2,3)4/h7-9H,5-6H2,1-4H3
• InChIKey: IAJJHJVNODDTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1314985-53-9
• MDL Number: MFCD19684113
• PubChem SID: 180676633
• PubChem CID: 54758739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.696642
• LogD (pH = 7.4): 4.0203166
• Log P: 4.0275517
• Molar Refractivity: 77.0294 cm^3
• Polarizability: 30.818289 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%