Basic information
- CAS
30310-80-6- Standard SMILES
O=NN1C[C@H](O)C[C@H]1C(=O)O- InChIKey
ABVBOWJCKJGCJM-DMTCNVIQSA-N- Molecular formula
- C5H8N2O4
- Average molar mass
- 160.13 g/mol
- Monoisotopic mass
- 160.04840674
Overview
N-Nitrosohydroxyproline is a L-proline derivative.
Names & identifiers
- Preferred name
- N-Nitrosohydroxyproline
- IUPAC
- (2S,4R)-4-hydroxy-1-nitrosopyrrolidine-2-carboxylic acid
- English name
- N-Nitroso-L-hydroxyproline
- Molecular formula
- C5H8N2O4
- Molecular weight
- 160.13
Names & synonyms
30310-80-6N-Nitrosohydroxyproline(4R)-4-hydroxy-1-nitroso-L-prolineD9BBV16TX0trans-4-Hydroxy-1-nitroso-L-prolineProline, 4-hydroxy-1-nitroso-, L-BRN 0475250UNII-D9BBV16TX04-Hydroxy-1-nitroso-L-prolineN-NITROSOHYDROXYPROLINE [IARC]4-HYDROXY-1-NITROSO-L-PROLINE, TRANS-N-NITROSOHYDROXYPROLINE (IARC)
Show more names
1-Nitroso-4β-hydroxy-L-proline(4R)-1-Nitroso-4-hydroxy-L-prolineN-Nitroso-L-hydroxyproline in methanolL-Proline, 4-hydroxy-1-nitroso-, (4R)- (9CI)3-hydroxy-1-nitrosopyrrolidine-2-carboxylic acid
RefChem:164009N-Nitroso-L-hydroxyprolineNitrosohydroxyproline(2S,4R)-4-hydroxy-1-nitrosopyrrolidine-2-carboxylic acidL-Proline, 4-hydroxy-1-nitroso-, (4R)-SCHEMBL9340254DTXSID0021042CHEBI:82513
Database identifiers
- CAS
30310-80-6- PubChem CID
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 90.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 129 · 129-131°C
- Boiling point
- 286 °C · 286°C (rough estimate)
- Density
- 1.5101 · 1.5101 (rough estimate)
- refractive index
- 1.4472 · 1.4472 (estimate)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Acetone (Slightly), DMSO (Slightly), Water (Slightly)
- form
- Solid
- pka
- 3.02 · 3.02±0.40(Predicted)
- color
- Pale Brown to Light Brown
- InChI
- InChI=1S/C5H8N2O4/c8-3-1-4(5(9)10)7(2-3)6-11/h3-4,8H,1-2H2,(H,9,10)/t3-,4+/m1/s1
- InChIKey
- ABVBOWJCKJGCJM-DMTCNVIQSA-N
- SMILES
- C(O)(=O)[C@@H]1C[C@@H](O)CN1N=O
- FDA UNII
- 9 BBV16TX0 · D9BBV16TX0
- IARC
- 3 · 3 (Vol. 17, Sup 7) 1987
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationRegulation (EC) No 257/2010
Toxicology
Carcinogen Classification
N-Nitrosohydroxyproline
Group 3: Not classifiable as to its carcinogenicity to humans
Volume 17: (1978) Some N-Nitroso Compounds
1987
1987
Chemistry & industry
Applications
UsesA carcinogenic nitrosamine; N-nitrosoamino acid derivative found in cured meat products.
Suppliers23 total
CHEMSTEP[email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
上海澜克医药科技有限公司021-52216295 lankepharma · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
南京博济达医药科技有限公司18762407961 · [email protected]
湖北扬信医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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