1-[3,4-dichloro(1,2,3,4,5,6-13C6)phenyl]-3-methylurea

• ChemBase ID: 165783
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 225.02384903
• Monoisotopic Mass: 224.02149727
• SMILES: [13cH]1[13c]([13c]([13cH][13c]([13cH]1)NC(=O)NC)Cl)Cl
• Canonical SMILES: CNC(=O)N[13c]1[13cH][13cH][13c]([13c]([13cH]1)Cl)Cl
• InChI: InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: IDQHRQQSSQDLTR-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,4-dichloro(1,2,3,4,5,6-^1^3C₆)phenyl]-3-methylurea
• IUPAC Traditional name: 1-[3,4-dichloro(1,2,3,4,5,6-^1^3C₆)phenyl]-3-methylurea
• Synonyms: N-(3,4-Dichlorophenyl-13C6)-N'-methylurea; 1-(3,4-Dichlorophenyl-13C6)-3-methylurea; 1-Methyl-3-(3,4-dichlorophenyl-13C6)urea; 3,4-DCPMU; 3-(3,4-Dichlorophenyl-13C6)-1-methylurea; DCPMU-13C6; Monomethyldiuron-13C6; N-Demethoxylinuron-13C6; N-Methyl-N'-(3,4-dichlorophenyl-13C6)urea; N-Demethoxy Linuron-13C6

Database IDs

• PubChem SID: 162259916
• PubChem CID: 71315388

CALCULATED PROPERTIES

• Acid pKa: 13.313254
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.309176
• LogD (pH = 7.4): 2.3091755
• Log P: 2.309176
• Molar Refractivity: 54.104 cm^3
• Polarizability: 20.19783 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231122

A labelled metabolite of herbicide Diuron (D494415) and Linuron (L468500). It was investigated in wheat and radish.

REFERENCES

• Field, J., et al.: J. Agric. Food Chem., 45, 3897 (1997)