1,1,3-tris(2-chloroethyl)urea

• ChemBase ID: 179317
• Molecular Formular: C7H13Cl3N2O
• Molecular Mass: 247.54992
• Monoisotopic Mass: 246.00934609
• SMILES: N(C(=O)NCCCl)(CCCl)CCCl
• Canonical SMILES: ClCCNC(=O)N(CCCl)CCCl
• InChI: InChI=1S/C7H13Cl3N2O/c8-1-4-11-7(13)12(5-2-9)6-3-10/h1-6H2,(H,11,13)
• InChIKey: JAPJXWYJPQGRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-tris(2-chloroethyl)urea
• IUPAC Traditional name: 1,1,3-tris(2-chloroethyl)urea
• Synonyms: N,N,N-Tris(2-chloroethyl)urea; 1,3,3-Tris(2-chloroethyl)urea; Tris-(2-chloroethyl)urea

Database IDs

• CAS Number: 71162-64-6
• PubChem SID: 164235227
• PubChem CID: 45040659

CALCULATED PROPERTIES

• Acid pKa: 12.261043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3006637
• LogD (pH = 7.4): 1.3006586
• Log P: 1.3006638
• Molar Refractivity: 55.8626 cm^3
• Polarizability: 21.65216 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - T887850

Chlorinated derivatives of nitrosotrialkylureas; carcinogenic, inducing tumors of the nonglandular stomach and of the lungs.

REFERENCES

• Rehm, S., et al.: Am. J. Pathology, 139, 2, 413 (1991)
• Wang, Y., et al.: Cancer Res., 64, 1647 (1991)