[ CAS No. 141-05-9 ] {[proInfo.proName]}

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2D 3D

Structure of 141-05-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 141-05-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 141-05-9 ]

SDS Specification

Alternatived Products of [ 141-05-9 ]

Product Details of [ 141-05-9 ]

CAS No. :	141-05-9	MDL No. :	MFCD00009191
Formula :	C₈H₁₂O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEPRKVQEAMIZSS-WAYWQWQTSA-N
M.W :	172.18	Pubchem ID :	5271566
Synonyms :	Maleic acid diethyl ester;Diethyl ester;AI3-00678;NSC 8394	Chemical Name :	Diethyl (Z)-2-butenedioate

Calculated chemistry of [ 141-05-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.67
TPSA :	52.6 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.1
Solubility :	13.6 mg/ml ; 0.0788 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.02 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	20.3 mg/ml ; 0.118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Safety of [ 141-05-9 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P264-P270-P271-P272-P273-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P312-P333+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H313-H317-H319-H335-H373-H401	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 141-05-9 ]

* 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 [ 141-05-9 ]
Downstream synthetic route of [ 141-05-9 ]

[ 141-05-9 ] Synthesis Path-Upstream 1~2

1
[ 141-05-9 ]
[ 1187-74-2 ]

Reference： [1] Patent: CN105085263, 2017, B,

2
[ 623-73-4 ]
[ 35059-50-8 ]
[ 18305-60-7 ]
[ 141-05-9 ]

Reference： [1] Chemistry - A European Journal, 2007, vol. 13, # 12, p. 3470 - 3479

[ 141-05-9 ] Synthesis Path-Downstream 1~6

1
[ 57497-39-9 ]
[ 141-05-9 ]
C₁₂H₂₂NO₅ [ No CAS ]

Reference： [1]Journal of the Chemical Society. Perkin Transactions 2 (2001),1999,p. 1865 - 1868

2
[ 52522-40-4 ]
C₄₀H₅₀NO₄P [ No CAS ]
[ 141-05-9 ]
C₄₈H₆₂NO₈PPd [ No CAS ]

Reference： [1]ACS Catalysis,2016,vol. 6,p. 1701 - 1712

3
[ 52522-40-4 ]
C₄₀H₅₀NO₄P [ No CAS ]
[ 141-05-9 ]
C₄₈H₆₂NO₈PPd [ No CAS ]

Reference： [1]ACS Catalysis,2016,vol. 6,p. 1701 - 1712

4
(S)-4-isopropyl-2-{2-[(3,3’,5,5’-tetra-tert-butyl-1,1’-biphenyl-2,2’-diyl)phosphite]-phenyl}-2-oxazoline [ No CAS ]
[ 52522-40-4 ]
[ 141-05-9 ]
C₄₈H₆₆NO₈PPd [ No CAS ]

Reference： [1]ACS Catalysis,2016,vol. 6,p. 1701 - 1712

5
[ 7504-94-1 ]
[ 141-05-9 ]
C₁₀H₁₄N₄O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
81.6%	With ethanol; sodium; at 15 - 60℃; for 3h;	[1485] to a mixture of compound 350a (2 g, 18.2 mmol) and na (1.46 g, 63.6 mmol) in EtOH (60 ml) was added diethyl maleate (3.75 g, 21.8 mmol) at 15 C. The mixture was stirred at 60 C for 3 hours. The reaction was cooled to 15 C and quenched with acetic acid to ph ~ 7. The mixture was concentrated to give residue. The residue was purified by prep- hplc (tfa condition) to give compound 350b (3.5 g, 14.8 mmol, yield: 81.6%) as brown oil. 1H NMR (400mhz, CDCl3) delta 8.49 (d, = 4.9 hz, 2h), 6.85 (t, = 5.0 hz, 1h), 5.23 (dd, = 4.2, 11.0 hz, 1h), 4.33- 4.20 (m, 2h), 3.41 -3.28 (m, 1h), 3.01 (dd, = 4.2, 17.6 hz, 1h), 2.05 - 1.96 (m, 1h), 1.32 - 1.21 (m, 3h).

Reference： [1]Patent: WO2018/64119,2018,A1 .Location in patent: Paragraph 1485

6
[ 64-17-5 ]
[ 617-05-0 ]
[ 817-95-8 ]
[ 10601-80-6 ]
[ 95-92-1 ]
[ 105-53-3 ]
[ 623-91-6 ]
[ 6065-82-3 ]
[ 141-05-9 ]
[ 123-25-1 ]

Yield	Reaction Conditions	Operation in experiment
	With [methyl-3-(butyl-4-sulfonate) imidazolium]CuPW12O40; oxygen; at 159.84℃; under 6000.6 Torr; for 5h;	General procedure: In a typical process, 0.25 g lignin, 0.9 mmol POM-IL catalyst and 20 mL 100% ethanol werecharged into a 100 mL stainless autoclave (Andorra MED1220, Premex Co. Ltd.). After airpurging with pure oxygen five times and pressurizing to 0.8 MPa, the reactor was heated to thedesignated temperature and maintained for the desired time. Once the latter elapsed, the autoclavewas cooled rapidly to room temperature in an ice water bath. The reaction mixture was removedand the reactor was washed with anhydrous ethanol (3 5.0 mL). The IL catalyst was precipitatedat room temperature and used for the next run after drying (extra fresh catalyst was added tooffset transfer losses). The liquid mixture was then diluted by ethanol to 50 mL for qualitative andquantitative analysis, while dimethyl phthalate was used as the internal standard. When aqueoussolutions of ethanol were used, the spent mixture was rotary evaporated under reduced pressurefor solvent recovery. The concentrated liquor was esterified with 10 mL anhydrous ethanol at 373K for 2 h and then diluted to 50 mL with ethanol. Volatile products were qualitatively andquantitatively analyzed via gas chromatography-mass spectrometry (GC-MS) and gaschromatography-flame ionization detection (GC-FID). Residual lignin can be obtained throughsimple precipitation processes. Organosolv lignin was recovered as follows: 60 mL deionized water was added into 20 mL of the above reaction mixture causing precipitation. The mixture wasthen separated using centrifugation and was dried until a constant weight was obtained. For therecovery of dealkaline lignin the mixture obtained after reaction was acidified to pH=2 with 1.0mol L-1 HCl solution and the same procedure described for organosolv lignin was conducted.In the atmosphere investigation, a mixture of nitrogen and oxygen with various molar ratioswas used, while depolymerization of lignin was conducted at 433 K for 5.0 h in the single stageexperiments. For a typical two-stage process, the lignin was first depolymerized employing theaforementioned conditions. When the mixture was cooled to room temperature, an extra 0.8 MPanitrogen or oxygen was purged into the reactor and the reaction was heated to 433 K for 1.0 or 2.0h. The product separation and analysis procedure remained unchanged to that describedpreviously. In comparative and control experiments, a series of model compounds (monolignolsand potential intermediate products) were tested under the same procedures as that for lignin (i.e.,0.25 g model compound, 0.9 mmol POM-IL catalyst and 20 mL 100% ethanol solvent). Triplicateexperiments were conducted and the data shown in this study is the average.

Reference： [1]Chem,2019,vol. 5,p. 2365 - 2377

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P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P233	Keep container tightly closed.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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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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Response
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P310	Immediately call a POISON CENTER or doctor/physician.
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P321
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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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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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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.
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P370 + P376	In case of fire: Stop leak if safe to Do so.
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[ CAS No. 141-05-9 ] {[proInfo.proName]}

Quality Control of [ 141-05-9 ]

Related Doc. of [ 141-05-9 ]

Product Details of [ 141-05-9 ]

Calculated chemistry of [ 141-05-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 141-05-9 ]

Application In Synthesis of [ 141-05-9 ]

[ 141-05-9 ] Synthesis Path-Upstream 1~2

[ 141-05-9 ] Synthesis Path-Downstream 1~6

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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