China (Mainland) 
identification and related records
- 【cas registry number】
- 350-03-8
- 【synonyms】
-
methyl 3-pyridyl ketone
methyl (3-pyridyl) methanone
3-ethyl pyridine
ethanone,1-(3-pyridinyl)
- 【einecs(ec#)】
- 206-496-7
- 【molecular formula】
- c7h7no (products with the same molecular formula)
350-03-8.mol
chemical and physical properties
- 【storage temp】
- store in a tightly closed container. store in a cool, dry area away from incompatible substances.
- 【computed properties】
-
molecular weight:121.13658 [g/mol]
molecular formula:c7h7no
xlogp3:0.4
h-bond donor:0
h-bond acceptor:2
rotatable bond count:1
tautomer count:2
exact mass:121.052764
monoisotopic mass:121.052764
topological polar surface area:30
heavy atom count:9
formal charge:0
complexity:112
isotope atom count:0
defined atom stereocenter count:0
undefined atom stereocenter count:0
defined bond stereocenter count:0
undefined bond stereocenter count:0
covalently-bonded unit count:1
feature 3d acceptor count:2
feature 3d ring count:1
effective rotor count:1
conformer sampling rmsd:0.4
cid conformer count:4
safety and handling
- 【specification】
-
the 3-acetopyridine, with its cas register number 350-03-8, has its iupac name of 1-pyridin-3-ylethanone. and this chemical is a kind of clear colorless liquid, and it is soluble in hot water, ethonal, and ethyl ether. besides, its product categories are including acetylgroup;carbonyl compounds; heterocycles; pyridines, pyrimidines, purines and pteredines; pyridines derivates; pyridine flavor; osteoporosis. this chemical is usually used as the intermediate of risedronate sodium which could cure osteoporosis.
the characteristics of this chemical are as following: (1)xlogp3: 0.4; (2)h-bond donor: 0; (3)h-bond acceptor: 2; (4)rotatable bond count: 1; (5)tautomer count: 2; (6)exact mass: 121.052764; (7)monoisotopic mass: 121.052764; (8)topological polar surface area: 30; (9)heavy atom count: 9; (10)complexity: 112; (11)covalently-bonded unit count: 1.
uses of 3-acetopyridine: 3-acetopyridine could react with pyridine-3-carbaldehyde to produce 1,3-di-pyridin-3-yl-propenone. the reaction condition is below: reagent: k2co3; solvent: diethyl ether; reaction temp.: 0-20℃; field: 90%.
producing method of 3-acetopyridine: 3-ethynyl-pyridine could react in the following condtion to produce 3-acetopyridine: reagent: h2o, hgso4, conc. h2so4; solvent: acetone; reaction time: 2 hours; other condition: heating; field: 72%.
when you are dealing with this chemical, you should be very cautious. this is a kind of toxic chemical, and it could at low levels cause damage to health. if by inhalation, in contact with skin or if swallowed, it will have harmful damage to our health. besides, it is irritant to eyes, respiratory system and skin, and it may also may cause inflammation to the skin or other mucous membranes. so we had better take the following instructions. wear suitable gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). besides, after contacting with skin, wash immediately with plenty of ... (to be specified by the manufacturer). when store it, keep it in the dry, cool, and well-ventilated storeroom.
additionally, you could obtain the molecular structure through converting the following datas:
canonical smiles: cc(=o)c1=cn=cc=c1
inchi: inchi=1s/c7h7no/c1-6(9)7-3-2-4-8-5-7/h2-5h,1h3
inchikey: wegygnrosjdeiw-uhfffaoysa-nbelow are the toxicity information of this chemical:
organism test type route reported dose (normalized dose) effect source bird - wild ld50 oral 178mg/kg (178mg/kg) archives of environmental contamination and toxicology. vol. 12, pg. 355, 1983. mouse ld50 intraperitoneal 182mg/kg (182mg/kg) journal of pharmaceutical sciences. vol. 64, pg. 528, 1975. quail ld50 oral 422mg/kg (422mg/kg) archives of environmental contamination and toxicology. vol. 12, pg. 355, 1983. rat ld50 oral 46ul/kg (0.046ml/kg) behavioral: somnolence (general depressed activity)
behavioral: convulsions or effect on seizure threshold
musculoskeletal: other changesacute toxicity data. journal of the american college of toxicology, part b. vol. 1, pg. 681, 1992.
- 【report】
-
the 3-acetopyridine, with its cas register number 350-03-8, has its iupac name of 1-pyridin-3-ylethanone. and this chemical is a kind of clear colorless liquid, and it is soluble in hot water, ethonal, and ethyl ether. besides, its product categories are including acetylgroup;carbonyl compounds; heterocycles; pyridines, pyrimidines, purines and pteredines; pyridines derivates; pyridine flavor; osteoporosis. this chemical is usually used as the intermediate of risedronate sodium which could cure osteoporosis.
the characteristics of this chemical are as following: (1)xlogp3: 0.4; (2)h-bond donor: 0; (3)h-bond acceptor: 2; (4)rotatable bond count: 1; (5)tautomer count: 2; (6)exact mass: 121.052764; (7)monoisotopic mass: 121.052764; (8)topological polar surface area: 30; (9)heavy atom count: 9; (10)complexity: 112; (11)covalently-bonded unit count: 1.
uses of 3-acetopyridine: 3-acetopyridine could react with pyridine-3-carbaldehyde to produce 1,3-di-pyridin-3-yl-propenone. the reaction condition is below: reagent: k2co3; solvent: diethyl ether; reaction temp.: 0-20℃; field: 90%.
producing method of 3-acetopyridine: 3-ethynyl-pyridine could react in the following condtion to produce 3-acetopyridine: reagent: h2o, hgso4, conc. h2so4; solvent: acetone; reaction time: 2 hours; other condition: heating; field: 72%.
when you are dealing with this chemical, you should be very cautious. this is a kind of toxic chemical, and it could at low levels cause damage to health. if by inhalation, in contact with skin or if swallowed, it will have harmful damage to our health. besides, it is irritant to eyes, respiratory system and skin, and it may also may cause inflammation to the skin or other mucous membranes. so we had better take the following instructions. wear suitable gloves and eye/face protection, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. and if in case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). besides, after contacting with skin, wash immediately with plenty of ... (to be specified by the manufacturer). when store it, keep it in the dry, cool, and well-ventilated storeroom.
additionally, you could obtain the molecular structure through converting the following datas:
canonical smiles: cc(=o)c1=cn=cc=c1
inchi: inchi=1s/c7h7no/c1-6(9)7-3-2-4-8-5-7/h2-5h,1h3
inchikey: wegygnrosjdeiw-uhfffaoysa-nbelow are the toxicity information of this chemical:
organism test type route reported dose (normalized dose) effect source bird - wild ld50 oral 178mg/kg (178mg/kg) archives of environmental contamination and toxicology. vol. 12, pg. 355, 1983. mouse ld50 intraperitoneal 182mg/kg (182mg/kg) journal of pharmaceutical sciences. vol. 64, pg. 528, 1975. quail ld50 oral 422mg/kg (422mg/kg) archives of environmental contamination and toxicology. vol. 12, pg. 355, 1983. rat ld50 oral 46ul/kg (0.046ml/kg) behavioral: somnolence (general depressed activity)
behavioral: convulsions or effect on seizure threshold
musculoskeletal: other changesacute toxicity data. journal of the american college of toxicology, part b. vol. 1, pg. 681, 1992.
biomedical effects and toxicity
- 【pharmacological action】
-
- compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
- toxic substances from microorganisms, plants or animals that interfere with the functions of the nervous system. most venoms contain neurotoxic substances. myotoxins are included in this concept.