Basic information
- CAS
68743-65-7- Standard SMILES
CC(=O)OC1CCC(c2cccnc2)N1N=O- InChIKey
CPPDSVYFZZCUAX-UHFFFAOYSA-N- Molecular formula
- C11H13N3O3
- Average molar mass
- 235.24 g/mol
- Monoisotopic mass
- 235.09569129
Names & identifiers
- Preferred name
- 1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinol acetate
- IUPAC
- (1-nitroso-5-pyridin-3-ylpyrrolidin-2-yl) acetate
- English name
- 1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinol acetate
- Molecular formula
- C11H13N3O3
- Molecular weight
- 235.24
Names & synonyms
68743-65-71-Nitroso-5-(3-pyridinyl)-2-pyrrolidinol acetate5'-Acetoxy-N'-nitrosonornicotine(1-nitroso-5-pyridin-3-ylpyrrolidin-2-yl) acetate1-NITROSO-5-(PYRIDIN-3-YL)PYRROLIDIN-2-YL ACETATE2-Pyrrolidinol, 1-nitroso-5-(3-pyridinyl)-, acetate (ester)(+/-)-N'-Nitrosonornicotine 5'-Acetate1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinol 2-Acetate; 5'-Acetoxy-N'-nitrosonornicotine;DXR9JBH6SJSCHEMBL29422862DTXSID30988443DB-250459
Show more names
rac N'-Nitrosonornicotine 5'-Acetate(+/-)-N′-Nitrosonornicotine 5′-Acetate(+/-)-N'-Nitrosonornicotine 5’-Acetate1-Nitroso-5-(3-pyridinyl)-2-pyrrolidinolrac N'-Nitrosonornicotine 5'-Acetate (Mixture of DiastereoMers)
2-Pyrrolidinol, 1-nitroso-5-(3-pyridinyl)-, 2-acetaterac N inverted exclamation mark -Nitrosonornicotine 5 inverted exclamation mark -Acetate(Mixture of Diastereomers)
Database identifiers
- CAS
68743-65-7- PubChem CID
- 149448
- DTXSID
DTXSID30988443- UNII
- DXR9JBH6SJ
- Nikkaji
- J2.712.706A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Melting point
- 66 oC · >66oC (dec.)
- Boiling point
- 418 · 418.0±45.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 5.16 · 5.16±0.12(Predicted)
- form
- Solid
- color
- Light Beige to Light Brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesA stable precursor of the active metabolite 5''-hydroxy(+/-)-N''-nitrosonornicotine (NNN-5''-OH).
UsesA stable precursor of the active metabolite 5'-hydroxy(+/-)-N'-nitrosonornicotine (NNN-5'-OH).
Suppliers5 total
艾吉析科技（上海）有限公司17717235263 · [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]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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