[ CAS No. 415713-60-9 ] {[proInfo.proName]}

Name: 415713-60-9|3-Chloro-1-(3,4-dichlorophenyl)-4-morpholino-1H-pyrrole-2,5-dione|98%
Brand: Ambeed
SKU: A194418
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Structure of 415713-60-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 415713-60-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 415713-60-9 ]

SDS Specification

Alternatived Products of [ 415713-60-9 ]

Product Details of [ 415713-60-9 ]

CAS No. :	415713-60-9	MDL No. :	MFCD00814248
Formula :	C₁₄H₁₁Cl₃N₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MWSUIZKGNWELRF-UHFFFAOYSA-N
M.W :	361.61	Pubchem ID :	1074953
Synonyms :

Calculated chemistry of [ 415713-60-9 ]

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.84
TPSA :	49.85 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0288 mg/ml ; 0.0000797 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.8
Solubility :	0.0567 mg/ml ; 0.000157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.58
Solubility :	0.00958 mg/ml ; 0.0000265 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Safety of [ 415713-60-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 415713-60-9 ]

* 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 [ 415713-60-9 ]
Downstream synthetic route of [ 415713-60-9 ]

[ 415713-60-9 ] Synthesis Path-Upstream 1~1

1
[ 110-91-8 ]
[ 65833-22-9 ]
[ 415713-60-9 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 22, p. 6560 - 6564

[ 415713-60-9 ] Synthesis Path-Downstream 1~4

1
[ 110-91-8 ]
[ 65833-22-9 ]
[ 415713-60-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2010,vol. 20,p. 6560 - 6564

2
[ 415713-60-9 ]
[ 13242-44-9 ]
[ 76-05-1 ]
[ 1612753-11-3 ]

Yield	Reaction Conditions	Operation in experiment
24%		l-(3,4-Dichlorophenyl)-3-chloro-4-morpholino-lH-pyrrole-2,5-dione (<strong>[415713-60-9]RI-1</strong>) (0.180 g, 0.5 mmol), 2-(dimethylamino)ethane-l -thiol hydrochloride (0.142 g, 1 mmol), anhydrous potassium carbonate (0.138 g, 1 mmol) and 4 mL of THF were stirred at room temperature overnight. Solvents were removed under reduced pressure and the residue was chromatographed on silica gel using hexane and ethyl acetate as eluents (2: 1). The compound was further purified by preparative HPLC to afford 63 mg (24 %) of l-(3,4- dichlorophenyl)-3-((2-(dimethylamino)ethyl)thio)-4-morpholino-lH-pyrrole-2,5-dione TFA salt (14-ING-9) as yellow solid. 1H-NMR (400 MHz, DMSO-d6): delta 7.53 (m, 2H), 7.29 (s, 1H), 4.28 (t, J = 4.6 Hz, 4H), 3.86 (t, J = 4.6 Hz, 4H), 3.41 (m, 2H), 3.05 (m, 2H), 2.86 (s, 6H). 13C-NMR (100 MHz, DMSO-d6): delta 169.1 , 164.5, 148.6, 131.8, 130.6, 130.1 , 127.7, 125.7, 92.7, 66.6, 58.2, 58.2, 48.8, 43.7, 32.2.

Reference： [1]Patent: WO2014/85545,2014,A1 .Location in patent: Page/Page column 63

3
[ 415713-60-9 ]
[ 67385-09-5 ]
[ 76-05-1 ]
3-((2-aminoethyl)thio)-1-(3,4-dichlorophenyl)-4-morpholino-1H-pyrrole-2,5-dione trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
38%		l-(3,4-Dichlorophenyl)-3-chloro-4-morpholino-lH-pyrrole-2,5-dione (<strong>[415713-60-9]RI-1</strong>) (0.190 g, 0.5 mmol), tert-butyl (2-mercaptoethyl)carbamate (0.177 g, 1 mmol), anhydrous potassium carbonate (0.138 g, 1 mmol) and 4 mL of THF were stirred at room temperature overnight. Solvents were removed under reduced pressure and the residue was dissolved in methylene chloride and extracted twice with water and once with brine, organic phase was dried with sodium sulfate. Residue was dissolved in 5 mL of methylene chloride, 5mL of TFA was added and solution was stirred for 2 h. Solvents were evaporated, residue dissolved in methylene chloride, extracted with sodium bicarbonate, water and brine. Organic phase was dried with sodium sulfate and residue, after evaporation of solvents, was chromatographed on silica gel using hexane and ethyl acetate as eluents (2:1). The compound was further purified by preparative HPLC to afford 94 mg (38 %) of 3-((2- aminoethyl)thio)- 1 -(3 ,4-dichlorophenyl)-4-morpholino- lH-pyrrole-2,5-dione TFA salt (MMP-1-14) as a yellow oil. 1H-NMR (400 MHz, DMSO-d6): delta 752 (m, 2H), 7.26 (dd, J = 8.4 Hz, J = 2.4 Hz, 1H), 4.24 (t, J = 4.8 Hz, 4H), 3.76 (t, J = 4.8 Hz, 4H), 3.07 (t, J= 6.0 Hz, 2H), 2.82 (t, J = 6.0 Hz, 2H),. 'T-NMR OO MHz, DMSO-d6): delta 171.5, 164.2, 149.8, 132.9, 132.2, 130.8, 128.1 , 152.7, 89.2, 67.1 , 49.3, 38.6, 34.6.

Reference： [1]Patent: WO2014/85545,2014,A1 .Location in patent: Page/Page column 62; 63

4
[ 415713-60-9 ]
[ 60-24-2 ]
[ 1612753-12-4 ]

Yield	Reaction Conditions	Operation in experiment
34%	In tetrahydrofuran; at 20.0℃;	l-(3,4-Dichlorophenyl)-3-chloro-4-morpholino-lH-pyrrole-2,5-dione (<strong>[415713-60-9]RI-1</strong>) (0.15 g, 0.41 mmol) was placed in a round-bottomed flask and dissolved in THF (5 mL) at room temperature. 2-Mercaptoethanol (58 mu, 0.83 mmol) was added and the reaction was stirred at room temperature overnight. After reaction was complete as evidenced by TLC, it was diluted with water (20 mL) and the organic products were extracted with methylene chloride. The combined organic extracts were dried with anhydrous sodium sulfate. The crude product was then purified by preparative HPLC to afford 57 mg (34 %) of l-(3,4- dichlorophenyl)-3-((2-hydroxyethyl)thio)-4-morpholino-lH-pyrrole-2,5-dione (HP-1-16) as yellow oil. 1H-NMR (400 MHz, CDC13): delta 7.51 (m, 2H), 7.24 (m, 1H), 4.32 (t, J = 4.6 Hz, 4H), 3.86 (t, J = 4.8 Hz, 4H), 3.73 (q, J = 6.1 Hz, 2H), 3.20 (t, J = 6.6 Hz, 1H), 2.83 (t, J = 5.6 Hz, 2H). 13C-NMR (100 MHz, DMSO-d6): delta 173.5, 169.6, 153.9, 136.9, 136.2, 135.8, 135.2, 133.5, 132.0, 97.2, 71.4, 65.0, 53.6, 42.7. ESI-HRMS: calc. for Ci6Hi6Cl2N204S: [M+H]+ = m/z 403.0281 , found: [M+H]+ = m/z 403.0294.

Reference： [1]Patent: WO2014/85545,2014,A1 .Location in patent: Page/Page column 63

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Precautionary Statements-General
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
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P260	Do not breathe dust/fume/gas/mist/vapours/spray.
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.
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Code	Phrase
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P304	IF INHALED:
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P306	IF ON CLOTHING:
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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.
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P321
P322
P330	Rinse mouth.
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P332	IF SKIN irritation occurs:
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P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
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.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
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P372	Explosion risk in case of fire.
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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
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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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.
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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
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
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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
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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
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H336	May cause drowsiness or dizziness
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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

[ CAS No. 415713-60-9 ] {[proInfo.proName]}

Quality Control of [ 415713-60-9 ]

Related Doc. of [ 415713-60-9 ]

Product Details of [ 415713-60-9 ]

Calculated chemistry of [ 415713-60-9 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 415713-60-9 ]

Application In Synthesis of [ 415713-60-9 ]

[ 415713-60-9 ] Synthesis Path-Upstream 1~1

[ 415713-60-9 ] Synthesis Path-Downstream 1~4

Precautionary Statements-General

Prevention

Response

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Disposal

Physical hazards

Health hazards

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