1,3-Dimethyl-5-pyrazolone
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1,3-Dimethyl-5-pyrazolone
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CAS No:
2749-59-9
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Formula:
C5H8N2O
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Chemical Name:
1,3-Dimethyl-5-pyrazolone
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Synonyms:
3H-Pyrazol-3-one,2,4-dihydro-2,5-dimethyl-;2-Pyrazolin-5-one,1,3-dimethyl-;2,4-Dihydro-2,5-dimethyl-3H-pyrazol-3-one;1,3-Dimethyl-5-pyrazolone;1,3-Dimethyl-5-pyrazolinone;1,3-Dimethyl-2-pyrazolin-5-one;NSC 304;2,5-Dimethyl-2,4-dihydro-pyrazol-3-one;1,3-Dimethyl-4,5-dihydro-1H-pyrazol-5-one;2,5-Dimethyl-4H-pyrazol-3-one;1,3-Dimethyl-1H-pyrazol-5(4H)-one
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CAS No:
Characteristics
32.7
-0.3
DryPowder
1.2±0.1 g/cm3
122 °C @ Solvent: Benzene
88-89 °C @ Press: 10 Torr
45.5±22.6 °C
1.554
almost transparency
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
2.73mmHg at 25°C
Safety Information
R36/37/38
S26-S36/37/39
Xi: Irritant;
Stable under normal temperatures and pressures.
P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P501
H315
|Warning|H302 (75.56%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P264, P270, P273, P280, P281, P301+P312, P302+P352, P305+P351+P338, P308+P313, P321, P330, P332+P313, P337+P313, P362, P405, and P501|Aggregated GHS information provided by 45 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
1,3-Dimethyl-5-pyrazolone Use and Manufacturing
To a solution of ethyl 3-oxohexanoate (11.06 g, 84.99 mmol) in anhydrous ethanol (100 mL) was added slowly methyl hydrazine (4.47 mL, 84.99 mmol) at 0 °C. The reaction was allowed to be warmed up to room temperature for 3.5 hrs. The mixture was further heated at 60 °C for 10 hrs. and kept reflux for 2.5 hrs. Reaction mixture was concentrated on rotavapor to dryness to provide intermediate 4 as a viscous pink solid (9.52 g, 100percent).Ethyl acetoacetate (15.1 mL, 119 mmol) in EtOH (200 mL) was treated at 0 °C with methyl-hydrazine (5.00 g, 109 mmol). The mixture was allowed to slowly warm to ambient temperature and then heated to 60 °C (3 h). The solvent was removed under vacuum and the residue purified by column chromatography on silica gel (EtOAc:hexanes; 1 : 1) to afford 2 (8.02 g, 71.5 mmol, 66percent yield) after purification by crystallization (DCM and hexanes) as a white off solid. 1H-NMR (400 (0258) MHz) CDC1Ethyl acetoacetate (15.1 mL, 119 mmol) in EtOH (200 mL) was treated at 0 °C with methyl-hydrazine (5.00 g, 109 mmol). The mixture was allowed to slowly warm to ambient temperature and then heated to 60 °C (3 h). The solvent was removed under vacuum and the residue purified by column chromatography on silica gel (EtOAc:hexanes; 1:1) to afford 4 (8.02 g, 71.5 mmol, 66percent yield) after purification by crystallization (DCM and hexanes) as a white off solid.In a 100 mL four-vial bottle, 4.2 g of diketene was added, and 10.45 g of 28percent aqueous ammonia was added dropwise under stirring.And keep the temperature at 10 °C, keep the reaction for 0.5h; when the reaction is complete, heat up to 50 °C, 5.86g of a 40percent methylhydrazine aqueous solution was added and reacted for 2.5h; when the reaction was complete, concentrated hydrochloric acid was added dropwise.Adjust PH=4, stir for 1.5h, detect reaction with TLC (V petroleum ether: V ethyl acetate = 3:2) The end point was cooled to 25° C., filtered, and washed with methanol to obtain a dried 1, 3-dimethyl-5-pyrazolone crystalline powder with a yield of 98.5percent and a purity of 98.7percent.
Intermediates
100,000 - 500,000 lb
Pesticide, fertilizer, and other agricultural chemical manufacturing|3H-Pyrazol-3-one, 2,4-dihydro-2,5-dimethyl-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Computed Properties
Molecular Weight:112.13
XLogP3:-0.3
Hydrogen Bond Acceptor Count:2
Exact Mass:112.063662883
Monoisotopic Mass:112.063662883
Topological Polar Surface Area:32.7
Heavy Atom Count:8
Complexity:151
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Recommended Suppliers of 1,3-Dimethyl-5-pyrazolone
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Business licensed Certified factoryManufactory Supplier of Biochemicals Ingredients,Vitamin Amino Acid Ingredients,Cosmestic Ingredients,Pharma Chemicals,Organic Fine Chemicals,Food Nutrient Ingredients,Natural Plant Ingredients,APIS Intermidiates,Daily Chemicals,Agricultural Chemicals,Surfactant Chemicals,Ultraviolet Absorbents,Antioxidant Ingredients,Scientific Research Chemical,Flavors and Fragrances ChemicalsInquiryCAS No.: 2749-59-9Grade: Pharmaceutical GradeContent: 99% -
![China]()
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Business licensed Certified factoryManufactory Supplier of Active Pharm Ingredients,Chemical Catalyst,Pharmaceutical Intermediates,Flavors and Fragrances,Agrochemicals,Chemical Pesticides,Organic Intermediates,OLED IntermediatesInquiryCAS No.: 2749-59-9Grade: Pharmaceutical GradeContent: 99.5%
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