1,2,3,6-Tetrahydro-1-nitrosopyridine
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Basic information
- CAS
55556-92-8- Standard SMILES
O=NN1CC=CCC1- InChIKey
KIUHZRUPPGAVPY-UHFFFAOYSA-N- Molecular formula
- C5H8N2O
- Average molar mass
- 112.13 g/mol
- Monoisotopic mass
- 112.06366288
Names & identifiers
- Preferred name
- 1,2,3,6-Tetrahydro-1-nitrosopyridine
- IUPAC
- 1-nitroso-3,6-dihydro-2H-pyridine
- English name
- N-nitroso-1,2,3,6-tetrahydropyridine
- Molecular formula
- C5H8N2O
- Molecular weight
- 112.13
Names & synonyms
N-Nitroso-1,2,3,6-tetrahydropyridine55556-92-81-Nitroso-1,2,3,6-tetrahydropyridine1,2,3,6-Tetrahydro-1-nitrosopyridineNitroso-1,2,3,6-tetrahydropyridinePYRIDINE, 1,2,3,6-TETRAHYDRO-1-NITROSO-54LZE776H8DTXSID8021010RefChem:830823DTXCID401010891-995-81-nitroso-3,6-dihydro-2H-pyridine
Show more names
RMA-7251,2,5,6-Tetrahydro-1-nitrosopyridineGingerol Impurity 1 (rac-(6)-Gingerol)N-Nitroso 1,2,3,6-Tetrahydropyridine (NTHP)N-nitroso-1,2,3,6-tetrahydropyridine, NTHP3
Pyridine, 1,2,5,6-tetrahydro-1-nitroso-Pyridine, 1-nitroso-1,2,3,6-tetrahydro-BRN 1616955Nitroso-delta(sup 3)-piperidineN-Nitroso-delta(sup 3)-piperidineN-Nitroso-delta(sup 3)-tetrahydropyridine1,2,3,6-Tetrahydro-1-nitrosopyridine; Pyridine, 1,2,3,6-tetrahydro-1-nitroso- (7CI, 9CI, ACI); 1,2,3,6-Tetrahydro-1-nitrosopyridine (ACI); 1-Nitroso-1,2,3,6-tetrahydropyridine; N-Nitroso-1,2,3,6-tetrahydropyridine; N-Nitroso-1,2,5,6-tetrahydropyridineNitroso-.delta.3-piperidine
Database identifiers
- CAS
55556-92-8- PubChem CID
- 41470
- DTXSID
DTXSID8021010- ChEMBL
CHEMBL165213- UNII
- 54LZE776H8
- EC Number
- 891-995-8
- Nikkaji
- J1.073A
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 111
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
LogP1.18
Vapor Pressure0.1 [mmHg]
Physicochemical properties
- Boiling point
- 210.05 °C · 210.05°C (rough estimate)
- Density
- 1.1524 · 1.1524 (rough estimate)
- refractive index
- 1.473 · 1.4730 (estimate)
- pka
- -4.36 · -4.36±0.20(Predicted)
- InChI
- InChI=1S/C5H8N2O/c8-6-7-4-2-1-3-5-7/h1-2H,3-5H2
- InChIKey
- KIUHZRUPPGAVPY-UHFFFAOYSA-N
- SMILES
- C1N(N=O)CC=CC1
- FDA UNII
- 54 LZE776H8 · 54LZE776H8
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazards SummarySee NITROSAMINES.
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Toxicity
- mmo-sat 50 mg/plate TCMUE9 1,13,84
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses1,2,3,6-Tetrahydro-1-nitrosopyridine can be useful in the study of potentially mutagenic impurities in new pharmaceuticals.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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