1-(2-Chloroethyl)-3-(2-hydroxyethyl)urea
Basic information
- CAS
71479-93-1- Standard SMILES
O=C(NCCO)NCCCl- InChIKey
ZRZGGEMBAWCTNR-UHFFFAOYSA-N- Molecular formula
- C5H11ClN2O2
- Average molar mass
- 166.6 g/mol
- Monoisotopic mass
- 166.0509053
Names & identifiers
- Preferred name
- 1-(2-Chloroethyl)-3-(2-hydroxyethyl)urea
- IUPAC
- 1-(2-chloroethyl)-3-(2-hydroxyethyl)urea
- English name
- 1-(2-Chloroethyl)-3-(2-hydroxyethyl)urea
- Molecular formula
- C5H11ClN2O2
- Molecular weight
- 166.61
Names & synonyms
1-(2-chloroethyl)-3-(2-hydroxyethyl)urea71479-93-1Urea, N-(2-chloroethyl)-N'-(2-hydroxyethyl)-N-(2-Chloroethyl)-N'-(2-hydroxyethyl)ureaElmustine Impurity 2starbld0049309DTXSID00221692AKOS006382849Elmustine Impurity
Database identifiers
- CAS
71479-93-1- PubChem CID
- 156178
- DTXSID
DTXSID00221692
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 99.6
Physicochemical properties
- Boiling point
- 396.8 · 396.8±27.0 °C(Predicted)
- Density
- 1.236 · 1.236±0.06 g/cm3(Predicted)
- pka
- 13.32 · 13.32±0.46(Predicted)
Chemistry & industry
Applications
Uses1-(2-Chloroethyl)-3-(2-hydroxyethyl)urea has been used in the synthetic preparation of nitroso compounds used to induce carcinogenesis in rats.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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