6-ethoxy-1-ethyl-1H-1,3-benzodiazole

• ChemBase ID: 291139
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: CCn1cnc2ccc(OCC)cc12
• Canonical SMILES: CCOc1ccc2c(c1)n(CC)cn2
• InChI: InChI=1S/C11H14N2O/c1-3-13-8-12-10-6-5-9(14-4-2)7-11(10)13/h5-8H,3-4H2,1-2H3
• InChIKey: JPBWAIFVLOIJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-1-ethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 6-ethoxy-1-ethyl-1,3-benzodiazole
• Synonyms: 6-Ethoxy-1-ethyl-1H-benzo[d]imidazole

Database IDs

• CAS Number: 1311197-84-8
• MDL Number: MFCD19237196
• PubChem SID: 180676670
• PubChem CID: 54758751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5990779
• LogD (pH = 7.4): 2.0269845
• Log P: 2.0391247
• Molar Refractivity: 55.8256 cm^3
• Polarizability: 22.626863 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%