Basic information
- CAS
71267-22-6- Standard SMILES
O=NN1CC=CC[C@H]1c1cccnc1- InChIKey
ZJOFAFWTOKDIFH-JTQLQIEISA-N- Molecular formula
- C10H11N3O
- Average molar mass
- 189.21 g/mol
- Monoisotopic mass
- 189.09021198
Overview
3-[(2S)-1-nitroso-3,6-dihydro-2H-pyridin-2-yl]pyridine has been reported in Nicotiana tabacum with data available.
Names & identifiers
- Preferred name
- N-Nitrosoanatabine
- IUPAC
- 3-[(2S)-1-nitroso-3,6-dihydro-2H-pyridin-2-yl]pyridine
- English name
- (R,S)-N-NITROSOANATABINE
- Molecular formula
- C10H11N3O
- Molecular weight
- 189.21
Names & synonyms
71267-22-6N'-NITROSOANATABINE7V3JJ391AUDTXSID702214423-[(2S)-1-nitroso-3,6-dihydro-2H-pyridin-2-yl]pyridine3-((2S)-1-nitroso-3,6-dihydro-2H-pyridin-2-yl)pyridineRefChem:160581DTXCID70143933N-Nitrosoanatabine(S)-N-Nitroso Anatabine(2S)-1-nitroso-1,2,3,6-tetrahydro-2,3'-bipyridineCCRIS 6154
Show more names
(R,S)-N-NITROSOANATABINE(S)-N-Nitrosoanatabine solution(R,S) -N-nitroso neonicotinine (NAT)(S)-1-nitroso-1,2,3,6-tetrahydro-2,3'-bipyridine(S)-N-Nitroso Anatabine (1 mg/ml in Acetonitrile)(2S)-1,2,3,6-Tetrahydro-1-nitroso-2,3'-bipyridine2,3'-Bipyridine, 1,2,3,6-tetrahydro-1-nitroso-, (2S)-3-[(1-Nitroso-1,2,3,6-tetrahydropyridin)-2-yl]pyridine
(S)-N-Nitroso Anatabine (1.0 mg/ml in Acetonitrile)UNII-7V3JJ391AUZJOFAFWTOKDIFH-JTQLQIEISA-N(S)-N-Nitrosoanatabine2,3'-Bipyridine, 1,2,3,6-tetrahydro-1-nitroso-orb3175101SCHEMBL14999155SCHEMBL29429712
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Boiling point
- 324.47 °C · 324.47°C (rough estimate)
- Density
- 1.1654 · 1.1654 (rough estimate)
- refractive index
- 1.483 · 1.4830 (estimate)
- Flash point
- 2 ℃ · 2℃
- storage temp.
- -20 °C · -20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 5.06 · 5.06±0.12(Predicted)
- form
- Oil
- color
- Pale Yellow to Brown
- Stability
- Light Sensitive
- Major Application
- forensics and toxicology
- InChI
- 1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2/t10-/m0/s1
- InChIKey
- ZJOFAFWTOKDIFH-JTQLQIEISA-N
- SMILES
- N1([C@@H](CC=CC1)c2cnccc2)N=O
- CAS DataBase Reference
- 71267 · 71267-22-6(CAS DataBase Reference)
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
This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.
Danger
H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (92.9%)
Toxicology
Carcinogen Classification
N'-Nitrosoanatabine (NAT)
Group 3: Not classifiable as to its carcinogenicity to humans
Volume 37: (1985) Tobacco Habits Other than Smoking; Betel-quid and Areca-nut Chewing; and Some Related Nitrosamines
2007
2004
Safety data
- wgk
- 2
- ridadr
- UN 1648 3 / PGII
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- Storage Class
- 3 - Flammable liquids
- Hazard statements
- H225-H302+H332-H319
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- Precautionary statements
- P210-P305+P351+P338
Chemistry & industry
Applications
UsesThe S-enantiomer metabolite of tobacco, a specific N-nitrosamines with carcinogenic activity.
General DescriptionN-Nitrosoanatabine or NAT is a potent carcinogen and biomarker of exposure to cigarette smoke. It′s found in a variety of tobacco products such as cigarettes, electronic cigarettes, nicotine gum and oral snuff. This certified Snap-N-Spike solution is suitable for use in LC-MS/MS or GC/MS methods for nicotine testing, environmental monitoring, or clinical and diagnostic testing of nicotine biomarkers.
Suppliers26 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [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]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海稳同科技有限公司02151600108 13062666369 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海昶衍化工科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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