ethyl 1-(2,5-dichlorophenyl)-1H-imidazole-5-carboxylate

• ChemBase ID: 798394
• Molecular Formular: C12H10Cl2N2O2
• Molecular Mass: 285.126
• Monoisotopic Mass: 284.01193293
• SMILES: n1(cncc1C(=O)OCC)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: CCOC(=O)c1cncn1c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C12H10Cl2N2O2/c1-2-18-12(17)11-6-15-7-16(11)10-5-8(13)3-4-9(10)14/h3-7H,2H2,1H3
• InChIKey: DTSXCLBTLMFUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,5-dichlorophenyl)-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(2,5-dichlorophenyl)imidazole-4-carboxylate
• Synonyms: ethyl 1-(2,5-dichlorophenyl)-1h-imidazole-5-carboxylate

Database IDs

• CAS Number: 893615-95-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.207931
• LogD (pH = 7.4): 3.2245665
• Log P: 3.2247858
• Molar Refractivity: 80.2674 cm^3
• Polarizability: 27.481297 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%