1-ethyl-1H-1,3-benzodiazole

• ChemBase ID: 75290
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: n1(cnc2ccccc12)CC
• Canonical SMILES: CCn1cnc2c1cccc2
• InChI: InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3
• InChIKey: WVNMLOGVAVGQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-1,3-benzodiazole
• Synonyms: N-Ethylbenzimidazole; 1-Ethyl-1H-benzoimidazole

Database IDs

• CAS Number: 7035-68-9
• MDL Number: MFCD00769780
• PubChem SID: 162040208
• PubChem CID: 485094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.533398
• LogD (pH = 7.4): 1.8335955
• Log P: 1.839988
• Molar Refractivity: 44.6138 cm^3
• Polarizability: 18.3115 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.11

Product Information

• Purity: 95%