[ CAS No. 3541-37-5 ] {[proInfo.proName]}

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2D 3D

Structure of 3541-37-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3541-37-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3541-37-5 ]

SDS Specification

Alternatived Products of [ 3541-37-5 ]

Product Details of [ 3541-37-5 ]

CAS No. :	3541-37-5	MDL No. :	MFCD01075041
Formula :	C₉H₆OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXSVNPSWARVMAY-UHFFFAOYSA-N
M.W :	162.21	Pubchem ID :	736500
Synonyms :

Calculated chemistry of [ 3541-37-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.21
TPSA :	45.31 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	3.81
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.126 mg/ml ; 0.000774 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.0731 mg/ml ; 0.000451 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.0851 mg/ml ; 0.000525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Safety of [ 3541-37-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 3541-37-5 ]

* 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 [ 3541-37-5 ]

[ 3541-37-5 ] Synthesis Path-Downstream 1~1

1
[ 3541-37-5 ]
[ 13338-63-1 ]
[ 1086820-95-2 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium methylate; In methanol; for 3h;Reflux;	[0149] A mixture of benzo[b]thiophene-2-carbaldehyde (1.62 g; 0.01 mol) and 2-(3,4,5-trimethoxyphenyl) acetonitrile (2.07 g; 0.01 mol), sodium methoxide (2.5 gm) in methanol (50 ml) were stirred at reflux temperature for 3 hours. The reaction mass was cooled to room temperature, and crushed ice was added to get solid product. The crude solid was separated by filtration and washed several times with cold methanol (3X 5 ml). The isolated yellow solid recrystallized from methanol gave (Z)-3- (benzo[b]thiophen-2-yl)-2-(3,4,5-trimethoxyphenyl) acrylonitrile as a yellow crystalline product.

Reference： [1]Acta Crystallographica, Section C: Crystal Structure Communications,2007,vol. 63,p. o743-o745
[2]MedChemComm,2013,vol. 4,p. 1073 - 1078
[3]Patent: WO2014/172363,2014,A2 .Location in patent: Paragraph 0149

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Isomers

Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

Related Functional Groups of
[ 3541-37-5 ]

Aldehydes

[ 5834-16-2 ]

3-Methyl-2-thiophenecarboxaldehyde

Similarity: 0.83

[ 5381-20-4 ]

Benzo[b]thiophene-3-carbaldehyde

Similarity: 0.79

[ 932-41-2 ]

2,3-Thiophenedicarboxaldehyde

Similarity: 0.78

[ 99902-07-5 ]

2-(Thiophen-2-yl)benzaldehyde

Similarity: 0.75

[ 107834-03-7 ]

4-(Thiophen-2-yl)benzaldehyde

Similarity: 0.75

Related Parent Nucleus of
[ 3541-37-5 ]

Benzothiophenes

[ 22720-75-8 ]

2-Acetylbenzothiophene

Similarity: 0.90

[ 1195-14-8 ]

2-Methylbenzo[b]thiophene

Similarity: 0.83

[ 95-15-8 ]

Thianaphthene

Similarity: 0.80

[ 1735-13-3 ]

4-Methylbenzo[b]thiophene-2-carboxylic acid

Similarity: 0.79

[ 5381-20-4 ]

Benzo[b]thiophene-3-carbaldehyde

Similarity: 0.79

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P222	Do not allow contact with air.
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P281	Use personal protective equipment as required.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P313	Get medical advice/attention.
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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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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
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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
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
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:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
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.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
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P413
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P422
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.
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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
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
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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
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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
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H371	May cause damage to organs
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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. 3541-37-5 ] {[proInfo.proName]}

Quality Control of [ 3541-37-5 ]

Related Doc. of [ 3541-37-5 ]

Product Details of [ 3541-37-5 ]

Calculated chemistry of [ 3541-37-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 3541-37-5 ]

Application In Synthesis of [ 3541-37-5 ]

[ 3541-37-5 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 3541-37-5 ]

Aldehydes

Related Parent Nucleus of [ 3541-37-5 ]

Benzothiophenes

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 3541-37-5 ]

Related Parent Nucleus of
[ 3541-37-5 ]