[ CAS No. 4553-07-5 ] {[proInfo.proName]}

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2D 3D

Structure of 4553-07-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4553-07-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 4553-07-5 ]

SDS Specification

Alternatived Products of [ 4553-07-5 ]

Product Details of [ 4553-07-5 ]

CAS No. :	4553-07-5	MDL No. :	MFCD00001866
Formula :	C₁₁H₁₁NO₂	Boiling Point :	-
Linear Structure Formula :	C₆H₅CH(CN)COOC₂H₅	InChI Key :	SXIRJEDGTAKGKU-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	95298
Synonyms :		Chemical Name :	Ethyl 2-cyano-2-phenylacetate

Calculated chemistry of [ 4553-07-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.67
TPSA :	50.09 ?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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.806 mg/ml ; 0.00426 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.336 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.183 mg/ml ; 0.000966 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Safety of [ 4553-07-5 ]

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

Application In Synthesis of [ 4553-07-5 ]

* 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 [ 4553-07-5 ]

[ 4553-07-5 ] Synthesis Path-Downstream 1~4

1
[ 2307-69-9 ]
[ 4553-07-5 ]
[ 21101-81-5 ]

Reference： [1]Bulletin de la Societe Chimique de France,1959,p. 1641,1642

2
[ 4553-07-5 ]
[ 771-84-6 ]

Reference： [1]Chemische Berichte,1932,vol. 65,p. 432,441
[2]American Chemical Journal,1904,vol. 32,p. 120

3
[ 13380-67-1 ]
[ 4553-07-5 ]
[ 1312945-51-9 ]
C₂₁H₁₇BrN₂O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]thiourea; In 5,5-dimethyl-1,3-cyclohexadiene; at 20℃; for 7h;	General procedure: A solution of α-phenyl cyanoacetates 1a (22.7 mg, 0.12 mmol), maleimide 1b (17.3 mg, 0.10 mmol), catalyst 4e (0.42 mg, 0.001 mmol) in xylene (0.5 mL) was stirred at room temperature for 7 h. After the solvent was evaporated under vacuum, the residue was purified by flash column chromatography over silica gel (petroleum ether/EtOAc = 3:1) to afford 3a as a white solid.

Reference： [1]Tetrahedron Asymmetry,2011,vol. 22,p. 690 - 696

4
[ 13380-67-1 ]
[ 4553-07-5 ]
[ 1312945-51-9 ]

Yield	Reaction Conditions	Operation in experiment
93%	With C31H53N3O2S; In toluene; at -30℃; for 2h;	General procedure: The α-phenyl cyanoacetate 2 (0.10 mmol) was added to a mixture of catalyst 1a (10 mol %) and the corresponding maleimide 3 (0.12 mmol) in toluene (1.0 mL). The reaction mixture was stirred at -30 C for the required time. After the α-phenyl cyanoacetate was consumed as determined by TLC analysis, the reaction mixture was subjected to thin layer chromatography on silica gel (ethyl acetate/petroleum ether) to afford the pure Michael product.

Reference： [1]Tetrahedron Asymmetry,2013,vol. 24,p. 7 - 13

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Isomers

Technical Information

? Acyl Group Substitution ? Benzylic Oxidation ? Birch Reduction ? Blaise Reaction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Catalytic Hydrogenation ? Complex Metal Hydride Reductions ? Ester Cleavage ? Friedel-Crafts Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions with Organometallic Reagents ? Ritter Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Thorpe-Ziegler Reaction ? Vilsmeier-Haack Reaction

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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:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
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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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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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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.
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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P402 + P404	Store in a dry place. Store in a closed container.
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H200	Unstable explosive
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Code	Phrase
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
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. 4553-07-5 ] {[proInfo.proName]}

Quality Control of [ 4553-07-5 ]

Related Doc. of [ 4553-07-5 ]

Product Details of [ 4553-07-5 ]

Calculated chemistry of [ 4553-07-5 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 4553-07-5 ]

Application In Synthesis of [ 4553-07-5 ]

[ 4553-07-5 ] Synthesis Path-Downstream 1~4

Technical Information

Related Functional Groups of [ 4553-07-5 ]

Aryls

Esters

Nitriles

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 4553-07-5 ]