1-(2,5-Dioxo-2,5-dihydro-1H-imidazol-4-yl)urea
- Iupac Name：(2,5-dioxoimidazol-4-yl)urea
- CAS No.: 105245-87-2
- Molecular Weight：156.09956
- Modify Date.: 2022-11-03 19:42
1. Names and Identifiers
- 1.1 Name
- 1-(2,5-Dioxo-2,5-dihydro-1H-imidazol-4-yl)urea
- 1.2 Synonyms
(2,5-Dihydro-2,5-dioxo-1H-imidazol-4-yl)urea 1-(2,5-Dioxo-2,5-dihydro-1H-imidazol-4-yl)urea N-(2,5-Dihydro-2,5-dioxo-1H-imidazol-4-yl)urea Oxonic Acid Impurity 4 Potassium Otiraci Impurity 1 Urea, N-(2,5-dihydro-2,5-dioxo-1H-imidazol-4-yl)-
- 1.3 CAS No.
- 105245-87-2
- 1.4 CID
- 6852197
- 1.5 Molecular Formula
- C4H4N4O3 (isomer)
- 1.6 Inchi
- InChI=1S/C4H4N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h(H4,5,6,7,8,9,10,11)
- 1.7 InChkey
- MFAONEQLPARJAO-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1(=O)C(=NC(=O)N1)NC(=O)N
- 1.9 Isomers Smiles
- C1(=O)C(=NC(=O)N1)NC(=O)N
2. Properties
- 2.1 Density
- 2.19
- 2.1 Precise Quality
- 156.02800
- 2.1 PSA
- 118.13000
- 2.1 logP
- -1.08080
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Synthesis Route
105245-87-2Total: 2 Synthesis Route
5. Computational chemical data
- Molecular Weight: 156.09956g/mol
- Molecular Formula: C4H4N4O3
- Compound Is Canonicalized: True
- XLogP3-AA: -1.6
- Exact Mass: 156.02834000
- Monoisotopic Mass: 156.02834000
- Complexity: 269
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 114
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBjsAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAADgAQAAAAAAABgAABAALAAAAoAAMwNAAAAAEAAAABAACAAACAQAAAACAQAAAABSIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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