Basic information
- CAS
887407-16-1- Standard SMILES
O=NN1CC=CCC1c1cccnc1- InChIKey
ZJOFAFWTOKDIFH-UHFFFAOYSA-N- Molecular formula
- C10H11N3O
- Average molar mass
- 189.21 g/mol
- Monoisotopic mass
- 189.09021198
Names & identifiers
- Preferred name
- 1,2,3,6-Tetrahydro-1-nitroso-2,3'-bipyridine
- IUPAC
- 3-(1-nitroso-3,6-dihydro-2H-pyridin-2-yl)pyridine
- English name
- N-Nitrosoanatabine
- Molecular formula
- C10H11N3O
- Molecular weight
- 189.21
Names & synonyms
887407-16-1(R,S)-N-Nitroso Anatabine1,2,3,6-Tetrahydro-1-nitroso-2,3'-bipyridine1-Nitroso-1,2,3,6-tetrahydro-2,3'-bipyridineAnatabine, N-nitroso3-(1-nitroso-3,6-dihydro-2H-pyridin-2-yl)pyridine(R,S)-N-Nitrosoanatabine2,3'-Bipyridine, 1,2,3,6-tetrahydro-1-nitroso-; 1,2,3,6-Tetrahydro-1-nitroso-2,3'-bipyridine; (RS)-N-Nitrosoanatabine; (R,S)-N-Nitroso Anatabine; N-Nitrosoanatabineorb3141530SCHEMBL12894030SCHEMBL29349466DTXSID40868005
Show more names
RMA-709(R,S)-NATN-NitrosoanatabineN-Nitroso-neonicotine(R,S)-N-Nitroso AtabineN-Nitroso rac-AnatabineN-nitroso neonicotinine (NAT)(±)-N-Nitrosoanatabine in acetonitrile
ZJOFAFWTOKDIFH-UHFFFAOYSA-NMFCD01632691MSK000752AKOS006283226FN26349N-Nitrosoanatabine, analytical standardTN11119AS-57081
Database identifiers
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
- 367.8 · 367.8±42.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator, Under Inert Atmosphere
- solubility
- Chloroform: slightly soluble; Ethyl Acetate: slightly soluble
- pka
- 5.06 · 5.06±0.12(Predicted)
- Stability
- Light Sensitive
- InChI
- 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
- InChIKey
- ZJOFAFWTOKDIFH-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=CN=C2)N(N=O)CC=CC1
- FDA UNII
- 7 V3JJ391AU · 7V3JJ391AU
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 301 · P301+P310
- Hazard Codes
- T
- Risk Statements
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]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN2810 6.1/PG 3
- hs_code
- 29399990
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Hazard statements
- H301
- Precautionary statements
- P301+P310
Chemistry & industry
Applications
Uses(R,S)-N-Nitroso Anatabine is a metabolite of tobacco, a specific N-nitrosamines. (R,S)-N-Nitroso Anatabine
UsesA metabolite of tobacco, a specific N-nitrosamines. Shows mutagenic effects
Suppliers32 total
盐城通铭生物科技有限公司15195160625 · [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]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318593351 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
United Life Science020-82099279 18988968278 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
ChemeGen 中国18818260767 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
TargetMol 中国（陶术生物）
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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