2-Acetylpyridine

Details

• Internal ID: 9e1c4a7e-4c7a-40b5-8f7e-d5d4c27d9956
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-pyridin-2-ylethanone
• SMILES (Canonical): CC(=O)C1=CC=CC=N1
• SMILES (Isomeric): CC(=O)C1=CC=CC=N1
• InChI: InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
• InChI Key: AJKVQEKCUACUMD-UHFFFAOYSA-N
• Popularity: 987 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₇NO
• Molecular Weight: 121.14 g/mol
• Exact Mass: 121.052763847 g/mol
• Topological Polar Surface Area (TPSA): 30.00 Ų
• XlogP: 0.90

Synonyms

• 1122-62-9
• 1-(pyridin-2-yl)ethanone
• 1-pyridin-2-ylethanone
• Methyl 2-pyridyl ketone
• Acetylpyridine
• Ketone, methyl 2-pyridyl
• 2-Pyridyl methyl ketone
• 2-Acetopyridine
• 1-Pyridin-2-yl-ethanone
• Ethanone, 1-(2-pyridinyl)-
• 2-acetyl pyridine
• 1-(2-Pyridinyl)ethanone
• Acetyl pyridine
• 1-(Pyridin-2-Yl)Ethan-1-One
• MFCD00006303
• FEMA No. 3251
• FEMA 3251
• CHEMBL11945
• DTXSID7024409
• 629O10UI3L
• NSC-15043
• Ethanone, 1-(pyridinyl)-
• DTXCID804409
• 2-Acetylpyridine (natural)
• CAS-1122-62-9
• CCRIS 7784
• 1-(2-PYRIDYL)ETHANONE
• EINECS 214-355-6
• NSC 15043
• UNII-AQQ7807JD8
• UNII-629O10UI3L
• AI3-52210
• 2-acetyipyridine
• 2-acetyl-pyridine
• 1-Pyridin-2-ylmethanone
• 1-(pyridine-2-yl)ethanone
• SCHEMBL55127
• 1-(2-Pyridinyl)ethanone #
• 2-Acetylpyridine, >=99%
• 1-(2-Pyridyl)-1-ethanone
• 30440-88-1
• MLS002152864
• AQQ7807JD8
• 2-ACETYLPYRIDINE [FHFI]
• 1-(2-Pyridinyl)ethanone, 9CI
• 2-Acetylpyridine, >=99%, FG
• CHEBI:193619
• HMS2268O15
• 1-(2-PYRIDINYL)-ETHANONE
• 2-ACETYLPYRIDINE [USP-RS]
• NSC15043
• Tox21_201499
• Tox21_303104
• BDBM50026891
• 2-Acetylpyridine, analytical standard
• AKOS000119795
• AB00686
• CS-W008602
• NCGC00091706-01
• NCGC00091706-02
• NCGC00256952-01
• NCGC00259050-01
• AS-14447
• SMR000112288
• A0111
• AM20061676
• FT-0610981
• EN300-19607
• P19605
• A802529
• Q-100067
• Q4596853
• F0001-0271
• Z104474432
• InChI=1/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H
• 2-Acetylpyridine, United States Pharmacopeia (USP) Reference Standard

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.83%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.11%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.49%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.30%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.64%	81.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.93%	93.65%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.07%	93.10%

Plants that contains it

• Camellia sinensis
• Mentha arvensis
• Phaseolus vulgaris

Cross-Links

• PubChem: 14286
• LOTUS: LTS0163136
• wikiData: Q4596853