5-chloro-1-ethyl-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 798581
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: c12n(c(nc1cc(cc2)Cl)C)CC
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C10H11ClN2/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13/h4-6H,3H2,1-2H3
• InChIKey: WOUUWYXDNDKIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-ethyl-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-1-ethyl-2-methyl-1,3-benzodiazole
• Synonyms: 5-chloro-1-ethyl-2-methylbenzimidazole

Database IDs

• CAS Number: 2818-76-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0256276
• LogD (pH = 7.4): 2.5523834
• Log P: 2.5670974
• Molar Refractivity: 53.8593 cm^3
• Polarizability: 21.87828 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%