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

• ChemBase ID: 75292
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: n1(c(nc2ccccc12)C)CC
• Canonical SMILES: CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C10H12N2/c1-3-12-8(2)11-9-6-4-5-7-10(9)12/h4-7H,3H2,1-2H3
• InChIKey: IPNPFISPYWNXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-methyl-1,3-benzodiazole
• Synonyms: N-Ethyl-2-methylbenzimidazole; 1-ethyl-2-methylbenzimidazole

Database IDs

• CAS Number: 5805-76-5
• MDL Number: MFCD00044560
• PubChem SID: 162040210
• PubChem CID: 22054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2779715
• LogD (pH = 7.4): 1.9391179
• Log P: 1.9630527
• Molar Refractivity: 49.0545 cm^3
• Polarizability: 20.073683 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%