Nitroso-L-citrulline
Basic information
- CAS
42713-66-6- Standard SMILES
NC(=O)N(CCC[C@H](N)C(=O)O)N=O- InChIKey
IGVHCIMYWZQFFC-BYPYZUCNSA-N- Molecular formula
- C6H12N4O4
- Average molar mass
- 204.18 g/mol
- Monoisotopic mass
- 204.08585488
Names & identifiers
- Preferred name
- Nitroso-L-citrulline
- IUPAC
- (2S)-2-amino-5-[carbamoyl(nitroso)amino]pentanoic acid
- English name
- N5-Carbamoyl-N5-nitroso-L-ornithine
- Molecular formula
- C6H12N4O4
- Molecular weight
- 204.18
Names & synonyms
Nitroso-L-citrulline42713-66-6N5-Carbamoyl-N5-nitroso-L-ornithineL-N(sup 5)-Carbamoyl-N(sup 5)-nitrosoornithineOrnithine, N(sup 5)-carbamoyl-N(sup 5)-nitroso-, L-L-N-(sup 5)-(Aminocarbonyl)-N-(sup 5)-nitrosoornithineDTXSID701032164N-NitrosocitrullineN5-(Aminocarbonyl)-N5-nitroso-L-ornithine(S)-2-amino-5-(1-nitrosoureido)pentanoic acidL-Ornithine, N5-(aminocarbonyl)-N5-nitroso- (9CI)
Database identifiers
- CAS
42713-66-6- PubChem CID
- 160231
- DTXSID
DTXSID701032164- Nikkaji
- J5.227B
Properties
Computed structural properties
- XLogP
- -3.5
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Boiling point
- 342.67 °C · 342.67°C (rough estimate)
- Density
- 1.4202 · 1.4202 (rough estimate)
- refractive index
- 1.67 · 1.6700 (estimate)
- pka
- 2.525 · 2.525±0.24(predicted)
- EWG's Food Scores
- 1 · 1
- Toxicity
- 1500 mmol/L · mmo-sat 1500 mmol/L MUREAV 48,131,77
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
- mmo-sat 1500 mmol/L MUREAV 48,131,77
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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