[ CAS No. 497-25-6 ] {[proInfo.proName]}

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Quality Control of [ 497-25-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 497-25-6 ]

SDS Specification

Alternatived Products of [ 497-25-6 ]

Product Details of [ 497-25-6 ]

CAS No. :	497-25-6	MDL No. :	MFCD00005268
Formula :	C₃H₅NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZXIZTKNFFYFOF-UHFFFAOYSA-N
M.W :	87.08	Pubchem ID :	73949
Synonyms :

Calculated chemistry of [ 497-25-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.81
TPSA :	38.33 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-0.65
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	-0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.2
Solubility :	54.5 mg/ml ; 0.626 mol/l
Class :	Very soluble
Log S (Ali) :	-0.07
Solubility :	74.9 mg/ml ; 0.86 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.29
Solubility :	45.0 mg/ml ; 0.516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Safety of [ 497-25-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P280-P337+P313-P362+P364-P333+P313	UN#:	N/A
Hazard Statements:	H315-H319-H317	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 497-25-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 497-25-6 ]
Downstream synthetic route of [ 497-25-6 ]

[ 497-25-6 ] Synthesis Path-Upstream 1~1

1
[ 128276-02-8 ]
[ 67-63-0 ]
[ 497-25-6 ]
[ 10233-13-3 ]

Reference： [1] Synlett, 2008, # 8, p. 1211 - 1215

[ 497-25-6 ] Synthesis Path-Downstream 1~5

1
[ 75-21-8 ]
[ 57-13-6 ]
[ 497-25-6 ]
[ 2078-71-9 ]
[ 142-27-8 ]

Reference： [1]Journal of Organic Chemistry,1957,vol. 22,p. 166

2
[ 497-25-6 ]
[ 926-39-6 ]

Reference： [1]Patent: DE882706,1951,

3
[ 926-39-6 ]
[ 497-25-6 ]

Reference： [1]Festschrift A. Stoll <Basel 1957> S. 474, 477,
[2]Patent: US2773067,1953,
[3]Patent: US2773067,1953,
[4]Patent: US2773067,1953,

4
[ 2078-71-9 ]
[ 497-25-6 ]

Yield	Reaction Conditions	Operation in experiment
	In N,N-dimethyl-formamide; at 150℃; for 18h;	122.1 g (2.0 mol) of ethanolamine and 126.1 g (2.1 mol) of urea were placed in a 500 mL four-necked flask equipped with a stirrer, a condenser, a thermometer, and an interior tube, and nitrogen was bubbled at 100 mL / min While heating at 105 ° C. for 24 hours. 219 g (3.0 mol) of DMF was added thereto, heated at 150 ° C. for 18 hours while nitrogen gas bubbling was carried out at 500 mL / min, DMF of the solvent was distilled off under reduced pressure, and the desired 2-oxazolidone was collected in 87.8percent yield It got by the rate.

Reference： [1]Patent: JP6025476,2016,B2 .Location in patent: Paragraph 0031; 0131; 0135

5
[ 497-25-6 ]
[ 939-57-1 ]
(E)-3-(3-(o-tolyl)acryloyl)oxazolidin-2-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85.9%		Compound (E) -3- (o-tolyl) acrylic acid 1a (400.0 mg, 2.47 mmol) and triethylamine (685.6 muL, 4.93 mmol) was dissolved in ultra-dry methylene chloride, protected by argon, and pivaloyl chloride (364.5 muL, 2.96 mmol) was added at -78 C, transfer to room temperature and stir for 1 hour, then add oxazolidin-2-one (214.8 mg, 2.47 mmol) and lithium chloride (104.5 mg, 2.47 mmol) at -78 C, and stir at room temperature for 12 hours.After the reaction was monitored by TLC, it was quenched with water and extracted with dichloromethane. The organic layers were combined, washed with a saturated sodium chloride solution, and the organic layers were dried over anhydrous sodium sulfate,After concentration, the crude product was subjected to column chromatography to obtain the target product A1 (490 mg, white solid) in a yield of 85.9%.

Reference： [1]Patent: CN110483432,2019,A .Location in patent: Paragraph 0167-0170

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Isomers

Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 497-25-6 ]

Amides

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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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P335	Brush off loose particles from skin.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
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P370	In case of fire:
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P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
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.
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P401
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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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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
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H221	Flammable gas
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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
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H242	Heating may cause a fire
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H261	In contact with water releases flammable gas
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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
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 497-25-6 ] {[proInfo.proName]}

Quality Control of [ 497-25-6 ]

Related Doc. of [ 497-25-6 ]

Product Details of [ 497-25-6 ]

Calculated chemistry of [ 497-25-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 497-25-6 ]

Application In Synthesis of [ 497-25-6 ]

[ 497-25-6 ] Synthesis Path-Upstream 1~1

[ 497-25-6 ] Synthesis Path-Downstream 1~5

Technical Information

Related Functional Groups of [ 497-25-6 ]

Amides

Related Parent Nucleus of [ 497-25-6 ]

Aliphatic Heterocycles

Oxazolidines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 497-25-6 ]

Related Parent Nucleus of
[ 497-25-6 ]