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

• ChemBase ID: 175522
• Molecular Formular: C7H12Cl3N3O2
• Molecular Mass: 276.54808
• Monoisotopic Mass: 274.99950968
• SMILES: N(C(=O)N(CCCl)N=O)(CCCl)CCCl
• Canonical SMILES: ClCCN(C(=O)N(CCCl)N=O)CCCl
• InChI: InChI=1S/C7H12Cl3N3O2/c8-1-4-12(5-2-9)7(14)13(11-15)6-3-10/h1-6H2
• InChIKey: KIRNCVMRJCUYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-tris(2-chloroethyl)-3-nitrosourea
• IUPAC Traditional name: 1,1,3-tris(2-chloroethyl)-3-nitrosourea
• Synonyms: Tris(2-chloroethyl)nitroso-urea; NTCU; N-Nitrosotris-(2-chloroethyl)urea 90%; N,N,N'-Tris(2-chloroethyl)-N'-nitroso-urea

Database IDs

• CAS Number: 69113-01-5
• PubChem SID: 164231432
• PubChem CID: 198521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9108222
• LogD (pH = 7.4): 1.9108222
• Log P: 1.9108222
• Molar Refractivity: 61.2197 cm^3
• Polarizability: 22.858484 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellowish Orange Oil

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Unstable at Room Temperature

REFERENCES

• Rehm, S., et al.: American Jounal of Pathology, 139, 2, 413 (1991)
• Wang, Y., et al.: Cancer Research, 64, 1647 (2004)