[ CAS No. 2818-07-7 ] {[proInfo.proName]}

Name: 2818-07-7|Dimethyl 1H-pyrrole-2,4-dicarboxylate|97%
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SKU: A178630
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3d Animation Molecule Structure of 2818-07-7

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Quality Control of [ 2818-07-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 2818-07-7 ]

SDS Specification

Alternatived Products of [ 2818-07-7 ]

Product Details of [ 2818-07-7 ]

CAS No. :	2818-07-7	MDL No. :	MFCD02179576
Formula :	C₈H₉NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQPMGRCCMQUJJA-UHFFFAOYSA-N
M.W :	183.16	Pubchem ID :	12317089
Synonyms :

Calculated chemistry of [ 2818-07-7 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.35
TPSA :	68.39 Å²

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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.75
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.22 mg/ml ; 0.034 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.14 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.76
Solubility :	3.18 mg/ml ; 0.0173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Safety of [ 2818-07-7 ]

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 [ 2818-07-7 ]

* 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 [ 2818-07-7 ]
Downstream synthetic route of [ 2818-07-7 ]

[ 2818-07-7 ] Synthesis Path-Upstream 1~9

1
[ 39687-95-1 ]
[ 922-67-8 ]
[ 2818-07-7 ]

Yield	Reaction Conditions	Operation in experiment
48%	With copper(I) oxide; 1,10-Phenanthroline In 1,4-dioxane at 100℃; for 2 h;	Step A: To a solution of cuprous oxide (832 mg, 5.9 mmol) and 1,10- phenanthroline (2.14 g, 11.89 mmol) in dioxane (200 mL) were added methyl propiolate (10 g, 118.9 mmol) and methyl isocyanoacetate (8.95 g, 98.6 mmol). The reaction mixture was heated at 100 ⁰C for 2 h. The mixture was filtered through Celite, solvents were evaporated, and the residue was purified by silica gel chromatography using a mixture of EtOAc-hexanes as eluent. The isolated product was sonicated with DCM to afford dimethyl lH-pyrrole-2,4-dicarboxylate (8.6 gm, 48 percent).) as a solid. ¹H NMR : (300 MHz, DMSCwZ₆) δ 12.55 (s, IH), 7.60 (s, IH), 7.10 (s, IH), 3.92 (s, 3H)₅ 3.90 (s, 3H); LC-MS (ESI) m/z 184 (M+H)⁺.

Reference： [1] Patent: WO2010/2472, 2010, A1, . Location in patent: Page/Page column 118-119

2
[ 67-56-1 ]
[ 67858-48-4 ]
[ 2818-07-7 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 3, p. 657 - 661

3
[ 40611-79-8 ]
[ 2818-07-7 ]