Basic information
- CAS
40580-89-0- Standard SMILES
O=NN1CCCCCCCCCCCC1- InChIKey
HQHACWYQWDKBOZ-UHFFFAOYSA-N- Molecular formula
- C12H24N2O
- Average molar mass
- 212.33 g/mol
- Monoisotopic mass
- 212.18886339
Overview
new, oncogenic member of alicyclic nitroso imine series; structure
Names & identifiers
- Preferred name
- 1-Nitrosoazacyclotridecane
- IUPAC
- 1-nitroso-azacyclotridecane
- English name
- N-nitrosododecamethyleneimine
- Molecular formula
- C12H24N2O
- Molecular weight
- 212.33
Names & synonyms
1-NitrosoazacyclotridecaneN-NitrosododecamethyleneimineN-NitrosododecamethylenimineNitrosododecamethylenimine40580-89-0AZACYCLOTRIDECANE, 1-NITROSO-WG3MY6ZZ25RefChem:830849Nitrosododecamethyleneimine1-Nitroso-azacyclotridecaneBRN 16824131-NITROSO-1-AZACYCLOTRIDECANE
Show more names
NITROSODOCECAMETHYLENEIMINE
5-20-04-00265 (Beilstein Handbook Reference)Nitrosododecamethylenimine, N-CHEMBL168074DTXSID6021034SCHEMBL29390792HQHACWYQWDKBOZ-UHFFFAOYSA-N
Database identifiers
- CAS
40580-89-0- PubChem CID
- 38523
- DTXSID
DTXSID6021034- ChEMBL
CHEMBL168074- UNII
- WG3MY6ZZ25
- Nikkaji
- J8.591J
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 148
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitrosamines
Physicochemical properties
- Boiling point
- 352.18 °C · 352.18°C (rough estimate)
- Density
- 0.9638 · 0.9638 (rough estimate)
- refractive index
- 1.456 · 1.4560 (estimate)
- pka
- -2.8 · -2.80±0.20(Predicted)
- Toxicity
- 10 mg/plate · mma-sat 10 mg/plate TCMUE9 1,13,84
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
Hazards SummaryNew, oncogenic member of alicyclic nitroso imine series. [ChemIDplus] See NITROSAMINES.
Safety data
- Toxicity
- mma-sat 10 mg/plate TCMUE9 1,13,84
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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