[ CAS No. 15484-46-5 ] {[proInfo.proName]}

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Quality Control of [ 15484-46-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 15484-46-5 ]

SDS Specification

Alternatived Products of [ 15484-46-5 ]

Product Details of [ 15484-46-5 ]

CAS No. :	15484-46-5	MDL No. :	MFCD12545894
Formula :	C₅H₈O₃	Boiling Point :	-
Linear Structure Formula :	CH₂C(COOCH₃)CH₂OH	InChI Key :	RFUCOAQWQVDBEU-UHFFFAOYSA-N
M.W :	116.12	Pubchem ID :	11815329
Synonyms :

Calculated chemistry of [ 15484-46-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.12
TPSA :	46.53 ?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) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	0.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	64.6 mg/ml ; 0.556 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	51.6 mg/ml ; 0.445 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	77.1 mg/ml ; 0.664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Safety of [ 15484-46-5 ]

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P270-P210-P264-P280-P370+P378-P361+P364-P332+P313-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P403+P235-P405	UN#:	2922
Hazard Statements:	H311-H302-H315-H318-H227	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 15484-46-5 ]

* 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.

Downstream synthetic route of [ 15484-46-5 ]

[ 15484-46-5 ] Synthesis Path-Downstream 1~2

1
[ 15484-46-5 ]
[ 108-24-7 ]
[ 30982-08-2 ]

Yield	Reaction Conditions	Operation in experiment
	With 1,4-diaza-bicyclo[2.2.2]octane; 2-allyloxymethyl-acrylic acid methyl ester; at 50℃; for 2h;	Example 54; Acetic anhydride (87 g) as a derivatizing agent was added dropwise over a period of 1 hour to 371 g of the reaction mixture obtained in Example 53, and the mixture was stirred for 2 hours at 50C. The amount of methyl α-(hydroxyethyl) acrylate in 458 g of this reaction mixture was 2 g. The reaction mixture was then washed with water to remove the catalyst, following which purification was carried out by distillation using a distillation apparatus (theoretical number of plates, 13) and under reduced pressure (operating pressure, 2 kPa). The amount of reaction mixture prior to distillation was 450 g, and included 256 g of methyl α-(allyloxymethyl) acrylate, 1 g of methyl α-(hydroxymethyl) acrylate and 30 g of methyl α-(acetoxymethyl) acrylate. Following distillation, 192 g of product containing 99.3 wt% of methyl α-(allyloxymethyl) acrylate and 0.2 wt% of methyl α-(hydroxymethyl) acrylate was obtained.

Reference： [1]Organic Letters,2019,vol. 21,p. 9348 - 9352
[2]Tetrahedron,1992,vol. 48,p. 8317 - 8328
[3]Advanced Synthesis and Catalysis,2010,vol. 352,p. 1539 - 1553
[4]Patent: EP2415751,2012,A1 .Location in patent: Page/Page column 63
[5]Chemistry - A European Journal,2018,vol. 24,p. 4810 - 4814

2
[ 15484-46-5 ]
[ 75-36-5 ]
[ 30982-08-2 ]

Yield	Reaction Conditions	Operation in experiment
71%	With triethylamine; In dichloromethane; at 0 - 20℃;	Compound lb (232 mg, 2 mmol) was dissolved in 5 mL of DCM with TEA (220 mg, 2 mmol) and cooled to 0 C. To the solution, acetyl chloride (157 mg, 2 mmol) was added dropwise. The reaction mixture was stirred at room temperature after addition. After reaction, the reaction solution was collected by filtration and extracted with water for three times. The organic layers were collected and dried over anhydrous sodium sulfate. The solution was further filtered and concentrated to afford crude product which was subjected to flash chromatography to obtain pure compound 6. Yield: 224.4 mg, 71%. -NMR (400 MHz, CDCh): d 6.36 (s, 1H), 5.85 (s, 2H), 4.81 (s, 2H), 3.79 (s, 3H), 2.10 (s, 3H). 13C-NMR (100 MHz, CDCh): 5(ppm) 170.41, 165.68, 135.21, 127.60, 62.47, 52.06, 20.88.

Reference： [1]Organic Letters,2021,vol. 23,p. 3038 - 3042
[2]Advanced Synthesis and Catalysis,2018,vol. 360,p. 2566 - 2570
[3]Organic Letters,2021,vol. 23,p. 4986 - 4990
[4]Patent: WO2020/6340,2020,A1 .Location in patent: Paragraph 00224
[5]Advanced Synthesis and Catalysis,2008,vol. 350,p. 1610 - 1614
[6]Organic Letters,2006,vol. 8,p. 3359 - 3362

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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Complex Metal Hydride Reductions ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Heat of Combustion ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Swern Oxidation

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P220	Keep/Store away from clothing/combustible materials.
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P222	Do not allow contact with air.
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P230	Keep wetted
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P233	Keep container tightly closed.
P234	Keep only in original container.
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P262	Do not get in eyes, on skin, or on clothing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P272	Contaminated work clothing should not be allowed out of the workplace.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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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:
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P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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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.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
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
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
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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P370 + P380 + P375	In case of fire: 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.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
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.
Disposal
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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
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H230	May react explosively even in the absence of air
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H240	Heating may cause an explosion
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H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H301	Toxic if swallowed
H302	Harmful if swallowed
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H305	May be harmful if swallowed and enters airways
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H311	Toxic in contact with skin
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H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic 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. 15484-46-5 ] {[proInfo.proName]}

Quality Control of [ 15484-46-5 ]

Related Doc. of [ 15484-46-5 ]

Product Details of [ 15484-46-5 ]

Calculated chemistry of [ 15484-46-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 15484-46-5 ]

Application In Synthesis of [ 15484-46-5 ]

[ 15484-46-5 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 15484-46-5 ]

Alkenyls

Aliphatic Chain Hydrocarbons

Alcohols

Esters

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 15484-46-5 ]