1-Methyl-5-(pyridin-2-yl)pyrrolidin-2-one
Basic information
- CAS
147732-31-8- Standard SMILES
CN1C(=O)CCC1c1ccccn1- InChIKey
MCWXBYVNZTVRNA-UHFFFAOYSA-N- Molecular formula
- C10H12N2O
- Average molar mass
- 176.21 g/mol
- Monoisotopic mass
- 176.09496301
Names & identifiers
- Preferred name
- 1-Methyl-5-(pyridin-2-yl)pyrrolidin-2-one
- IUPAC
- 1-methyl-5-pyridin-2-ylpyrrolidin-2-one
- English name
- (+/-)-ortho-Cotinine
- Molecular formula
- C10H12N2O
- Molecular weight
- 176.22
Names & synonyms
147732-31-81-methyl-5-(pyridin-2-yl)pyrrolidin-2-one(+/-)-ortho-Cotinine1-methyl-5-pyridin-2-ylpyrrolidin-2-one2-Pyrrolidinone, 1-methyl-5-(2-pyridinyl)-(R,S)-ortho-CotinineSCHEMBL4528788SCHEMBL8013321CHEMBL3126029DTXSID00274300MFCD01320387AKOS027384634
Show more names
(+/-)-o-Cotinine(±)-ortho-Cotinineo-Cotinine, 1-Methyl-2-oxo-5-(pyridin-2-yl)pyrrolidine
1-methyl-5-(2-pyridyl)-pyrrolidinone1-methyl-5-(2-pyridyl)pyrrolidin-2-oneCS-0446963
Database identifiers
- CAS
147732-31-8- PubChem CID
- 1227
- DTXSID
DTXSID00274300- ChEMBL
CHEMBL3126029
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 33.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Boiling point
- 120 · 120-135°C
- storage temp.
- Amber Vial, Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Oil
- color
- Clear Light Yellow to Light Orange
- Stability
- Light Sensitive
- HS Code
- 2922390090 · 2922390090
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
- hs_code
- 2922390090
Chemistry & industry
Applications
UsesA metabolite of Nicotine in humans. Used for internal standardization for routine biomonitoring of nicotine metabolites.
Uses(+/-)-ortho-Cotinine is a metabolite of nicotine in humans. It is used for internal standardization for routine biomonitoring of nicotine metabolites
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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