N-Nitroso-N-propylurea
Basic information
- CAS
816-57-9- Standard SMILES
CCCN(N=O)C(N)=O- InChIKey
YGGSSUISOYLCBF-UHFFFAOYSA-N- Molecular formula
- C4H9N3O2
- Average molar mass
- 131.13 g/mol
- Monoisotopic mass
- 131.06947654
Names & identifiers
- Preferred name
- N-Nitroso-N-propylurea
- IUPAC
- 1-nitroso-1-propylurea
- English name
- propylnitrosourea
- Molecular formula
- C4H9N3O2
- Molecular weight
- 131.13
Names & synonyms
1-Nitroso-1-propylureaN-Propyl-N-nitrosourea816-57-9N-Nitroso-N-propylurea1-Propyl-1-nitrosoureaPropylnitrosoureaUrea, 1-nitroso-1-propyl-UREA, N-NITROSO-N-PROPYL-DTXSID0021204NSC-46792240IS3J248RefChem:164159
Show more names
Urea,N-nitroso-N-propyl-N-Nitroso-N-propyl Urea, Contains 40% Water, ~2% Acetic AcidN-Nitroso-N-propyl Urea, Contains 40% Water, 1.8% Acetic Acid
DTXCID101204NitrosopropylureaN-PropylnitrosoureaNitroso-n-propylureaN-PropylnitrosoharnstoffNSC 46792NPUPNU
Database identifiers
- CAS
816-57-9- PubChem CID
- 13157
- DTXSID
DTXSID0021204- UNII
- 240IS3J248
- Nikkaji
- J3.332D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 75.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
LogP0.3
Physicochemical properties
- Melting point
- 62 · 62-66oC
- Boiling point
- 242.43 °C · 242.43°C (rough estimate)
- Density
- 1.3227 · 1.3227 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 12.36 · 12.36±0.50(Predicted)
- color
- Pale Yellow to Light Orange
- Stability
- 40 % · Unstable at RT, Contains 40% Water, 1.8% Acetic Acid
- CAS DataBase Reference
- 816 · 816-57-9
- FDA UNII
- 240 IS3J248 · 240IS3J248
- Toxicity
- 120 mg/kg · TDLo orl-rat: 120 mg/kg (19D preg):ETA,TERARGEAR 40,99,72
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- TDLo orl-rat: 120 mg/kg (19D preg):ETA,TERARGEAR 40,99,72
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.
Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes.
Applications
UsesPrecursor of Diazopropane. Carcinogen.
Upstream & downstream products
Upstream raw materials
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Compound notes
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