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

• ChemBase ID: 291135
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: CCCOc1ccc2c(n(C(C)(C)C)cn2)c1
• Canonical SMILES: CCCOc1ccc2c(c1)n(cn2)C(C)(C)C
• InChI: InChI=1S/C14H20N2O/c1-5-8-17-11-6-7-12-13(9-11)16(10-15-12)14(2,3)4/h6-7,9-10H,5,8H2,1-4H3
• InChIKey: DYFLUCVVIBHZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1314988-55-0
• MDL Number: MFCD19684118
• PubChem SID: 180676666
• PubChem CID: 54758747

CALCULATED PROPERTIES

• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8441792
• LogD (pH = 7.4): 3.2479987
• Log P: 3.2587988
• Molar Refractivity: 69.4066 cm^3
• Polarizability: 28.165955 Å^3

PROPERTIES

Product Information

• Purity: 95+%