2-(3,4-dichlorophenoxymethyl)-4,5-dihydro-1H-imidazole

• ChemBase ID: 127402
• Molecular Formular: C10H10Cl2N2O
• Molecular Mass: 245.1052
• Monoisotopic Mass: 244.01701831
• SMILES: Clc1ccc(OCC2=NCCN2)cc1Cl
• Canonical SMILES: Clc1ccc(cc1Cl)OCC1=NCCN1
• InChI: InChI=1S/C10H10Cl2N2O/c11-8-2-1-7(5-9(8)12)15-6-10-13-3-4-14-10/h1-2,5H,3-4,6H2,(H,13,14)
• InChIKey: FVHAONUKSUFJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenoxymethyl)-4,5-dihydro-1H-imidazole
• IUPAC Traditional name: fenmetozole
• Synonyms: Fenmetozole

Database IDs

• CAS Number: 41473-09-0
• PubChem SID: 162221723
• PubChem CID: 32049
• Chemspider ID: 29721
• Unique Ingredient Identifier: C15WFN6GMO
• Wikipedia Title: Fenmetozole

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.123918384
• LogD (pH = 7.4): 1.6479183
• Log P: 2.0942934
• Molar Refractivity: 59.9191 cm^3
• Polarizability: 23.331816 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true