521092-35-3| 4-(1,1-Dimethoxyethyl)-2-(methylthio)pyrimidine| Ambeed

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CAS No. :	521092-35-3
Formula :	C₉H₁₄N₂O₂S
M.W :	214.29
SMILES Code :	CSC1=NC=CC(C(OC)(OC)C)=N1

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In water; ethyl acetate; for 1h;Product distribution / selectivity;	Example 12 1-(2-methylsulfanyl-pyrimidin-4-yl)-ethanone 4-(1,1-Dimethoxy-ethyl)-2-methylsulfanyl-pyrimidine (500 mg, 2.33 mmol) was dissolved in ethyl acetate (7 ml), 1M hydrochloric acid (5 ml) was added, and the mixture was stirred for 1 hr. The mixture was partitioned, and the obtained organic layer was washed with saturated brine and concentrated under reduced pressure. Hexane (5 ml) was added to the concentrate to allow stirring for 3 hrs in an ice bath. The precipitate was filtrated, and dried under reduced pressure to give the title compound (254 mg, 1.52 mmol) as crystals. melting point 35C 1H-NMR(CDCl3) delta 2.63(3H, s), 2.69(3H, s), 7.50(1H, d, J=4.9Hz), 8.73(1H, d, J=4.9Hz) The powder X-ray diffraction pattern of the thus-obtained crystals was measured under the following conditions. As a result, characteristic peaks were found at diffraction angles (2theta+/-0.1) of about 12.3, about 12.6, about 17.4, about 24.7 and about 26.5. The X-ray powder diffraction pattern is shown in Fig. 1. For the measurement of powder X-ray diffraction, a powder X-ray diffraction apparatus X'Pert (manufactured by PANalytical) equipped with semiconductor array detector X'Celerator was used under the conditions of tube:Cu, tube electric current: 55 mA, tube voltage: 40 kV, sampling width:0.017, scanning rate: 0.269/sec, wavelength: 1.54056A, measurement diffraction angle range (2theta): 5 - 45C.; Example 13: 1-(2-methylsulfanyl-pyrimidin-4-yl)-ethanone ; 4-(1,1-Dimethoxy-ethyl)-2-methylsulfanyl-pyrimidine (1.50, 7.0 mmol) was dissolved in ethyl acetate (5 mL), 2M hydrochloric acid (5 ml) was added thereto, and the mixture was stirred for 1 hr. The reaction mixture was partitioned, and the obtained organic layer was washed with saturated brine and concentrated under reduced pressure. Acetone (1.5 mL) was added to the residue, and water (12 mL) was added dropwise. The mixture was stirred overnight in an ice bath, and the precipitate was filtrated, and dried under reduced pressure to give the title compound (1.00 g, 5.95 mmol) as crystals. melting point 37C The powder X-ray diffraction pattern of the thus-obtained crystals was measured under the same conditions as in Example 12. As a result, characteristic peaks were found at diffraction angles (2theta+/-0.1) of about 13.7, about 14.8, about 17.9, about 21.2 and about 36.1. The X-ray powder diffraction pattern is shown in Fig. 2.
		Example 14: 1-(2-methylsulfanyl-pyrimidin-4-yl)-ethanone; To 1-hydroxy-4,4-dimethoxy-pent-1-en-3-one-sodium salt (10.38 g, 57.0 mmol) were added ethyl acetate (110 mL) and methyl sulfate (7.40 g, 58.7 mmol), and the mixture was stirred at 80C overnight. The mixture was analyzed by HPLC under the same conditions as in the above-mentioned Example 3, and the reaction yield was confirmed to be 99%. The reaction mixture was cooled, the precipitate was filtered off under nitrogen, methylisothiourea sulfate (9.30 g, 33.4mmol) and sodium carbonate (7.65 g, 72.2 mmol) were added, and the mixture was stirred at 80C overnight (cyclization yield: 90% by HPLC analysis under the same conditions as in the above-mentioned Example 3). After the reaction, the mixture was washed successively with water and 1M hydrochloric acid, and the solvent was evaporated. To the residue was added acetone (7 ml), then 1M hydrochloric acid (22 ml) was added, and the mixture was stirred at room temperature for 1 hr. The mixture was neutralized to pH 6 with an aqueous sodium hydroxide solution and stirred overnight in an ice bath. The precipitate was filtrated, and dried under reduced pressure to give the title compound (7.18 g, 42.7 mmol).
	In water; acetone; at 0 - 20℃; for 3h;	(3) In 570 ml of acetone was dissolved 142 g of the compound obtained in (2), and under ice-cooling, 114 ml of 6M hydrochloric acid was added to the solution and the mixture was stirred at room temperature for 3 hours.. After adding 450 ml of water to the mixture, the solvent was removed and the residue was extracted with ethyl acetate.. The organic layer was washed, dried and concentrated to give 107 g of 1-(2-methylsulfanylpyrimidin-4-yl)ethanone.

Precautionary Statements-General
Code	Phrase
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Prevention
Code	Phrase
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P222	Do not allow contact with air.
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P270	Do not eat, drink or smoke when using this product.
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P285	In case of inadequate ventilation wear respiratory protection.
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Response
Code	Phrase
P301	IF SWALLOWED:
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P320
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P321
P322
P330	Rinse mouth.
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P337	If eye irritation persists:
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P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
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P401
P402	Store in a dry place.
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P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 521092-35-3

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CAS No.: 521092-35-3

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