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

• ChemBase ID: 240098
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: n1c(n(c2c1cccc2)C)CC
• Canonical SMILES: CCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H12N2/c1-3-10-11-8-6-4-5-7-9(8)12(10)2/h4-7H,3H2,1-2H3
• InChIKey: KMZUNPOOESGZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00160002
• PubChem SID: 164296008
• PubChem CID: 767636

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6881893
• LogD (pH = 7.4): 2.287606
• Log P: 2.3067806
• Molar Refractivity: 48.9328 cm^3
• Polarizability: 20.073555 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.379

Product Information

• Purity: 95%