[ CAS No. 2756-87-8 ] {[proInfo.proName]}

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Quality Control of [ 2756-87-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2756-87-8 ]

SDS Specification

Alternatived Products of [ 2756-87-8 ]

Product Details of [ 2756-87-8 ]

CAS No. :	2756-87-8	MDL No. :	MFCD00063174
Formula :	C₅H₆O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKHAVTQWNUWKEO-NSCUHMNNSA-N
M.W :	130.10	Pubchem ID :	5369209
Synonyms :	Fumaric Acid monomethyl ester;MMF;Methyl hydrogen fumarate	Chemical Name :	(E)-4-methoxy-4-oxobut-2-enoic acid

Calculated chemistry of [ 2756-87-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.73
TPSA :	63.6 ?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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	0.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	54.3 mg/ml ; 0.418 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	22.0 mg/ml ; 0.169 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.62
Solubility :	539.0 mg/ml ; 4.14 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Safety of [ 2756-87-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 2756-87-8 ]

* 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 [ 2756-87-8 ]

[ 2756-87-8 ] Synthesis Path-Downstream 1~10

1
[ 2756-87-8 ]
[ 24316-19-6 ]
[ 61568-73-8 ]

Reference： [1]Journal of Medicinal Chemistry,1977,vol. 20,p. 328 - 332

2
[ 5835-79-0 ]
[ 2756-87-8 ]
[ 1448896-52-3 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 0℃;	Example 16 Preparation of the MMF Prodrug Methyl 4-morpholin-4-ylbutyl (2E)but-2-ene-1,4-dioate Methyl 4-morpholin-4-ylbutyl (2E)but-2-ene-1,4-dioate Monomethyl fumarate (MMF) was reacted with 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide hydrochloride (EDAC) (1.2 eq) in dichloromethane (DCM) at ca. 0 C. 4-Morpholin-4-yl-butan-1-ol (1 eq) and 4-N,N-dimethylaminopyridine (DMAP) (catalytic amount) were added to the activated carboxylic acid. After the completion of the reaction, followed by the work-up of the reaction mixture, the title compound was isolated as a viscous-oil.

Reference： [1]Patent: US2014/364604,2014,A1 .Location in patent: Paragraph 0200-0201

3
[ 2756-87-8 ]
[ 1202759-91-8 ]
C₂₄H₂₄FN₅O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%		Weigh 29mgMonomethyl fumarate,84mg HATU, 30mg HOAT in a 25ml round bottom flask, add 1.6mlDCM, 0.4 ml DMF and 66 mul DIEA were used as solvents. After stirring at room temperature for about 10 minutes, 74 mg of the A1 intermediate was added to the reaction system. After stirring for about 1 hour at room temperature, 100 ml of saturated aqueous sodium bicarbonate solution was added, followed by 15 ml of DCM. The mixture was extracted 3 times and the organic phase was evaporated to dryness under reduced pressure. The residue was applied to a silica gel column with DCM:MeOH=70:1 (volume ratio) to obtain 60 mg of the compound represented by Formula I-2 in a yield of 62%

Reference： [1]Patent: CN107973754,2018,A .Location in patent: Paragraph 0101-0103; 0108; 0109

4
[ 2756-87-8 ]
[ 67630-01-7 ]
[ 693-13-0 ]
C₂₈H₄₄N₄O₈ [ No CAS ]