(4,5-dichloro-1H-imidazol-1-yl)methyl N-(4-chlorophenyl)carbamate

• ChemBase ID: 82647
• Molecular Formular: C11H8Cl3N3O2
• Molecular Mass: 320.55912
• Monoisotopic Mass: 318.96820955
• SMILES: n1(c(c(Cl)nc1)Cl)COC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)OCn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H8Cl3N3O2/c12-7-1-3-8(4-2-7)16-11(18)19-6-17-5-15-9(13)10(17)14/h1-5H,6H2,(H,16,18)
• InChIKey: MQTXCVWPPGAXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-dichloro-1H-imidazol-1-yl)methyl N-(4-chlorophenyl)carbamate
• IUPAC Traditional name: (4,5-dichloroimidazol-1-yl)methyl N-(4-chlorophenyl)carbamate
• Synonyms: (4,5-Dichloro-1H-imidazol-1-yl)methyl N-(4-chlorophenyl)carbamate

Database IDs

• MDL Number: MFCD00114451
• PubChem SID: 162069766
• PubChem CID: 2778887

CALCULATED PROPERTIES

• Acid pKa: 12.962824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.593592
• LogD (pH = 7.4): 3.5945833
• Log P: 3.594597
• Molar Refractivity: 74.7714 cm^3
• Polarizability: 28.256086 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant