[ CAS No. 40318-15-8 ] {[proInfo.proName]}

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Quality Control of [ 40318-15-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 40318-15-8 ]

SDS Specification

Alternatived Products of [ 40318-15-8 ]

Product Details of [ 40318-15-8 ]

CAS No. :	40318-15-8	MDL No. :	MFCD10565693
Formula :	C₇H₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXMYWJRJTQUXQD-UHFFFAOYSA-N
M.W :	139.15	Pubchem ID :	15274278
Synonyms :

Calculated chemistry of [ 40318-15-8 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.04
TPSA :	42.09 ?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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	1.11
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	4.14 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-1.4
Solubility :	5.54 mg/ml ; 0.0398 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.26 mg/ml ; 0.00906 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Safety of [ 40318-15-8 ]

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 [ 40318-15-8 ]

* 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 [ 40318-15-8 ]

[ 40318-15-8 ] Synthesis Path-Downstream 1~14

1
[ 186581-53-3 ]
[ 64276-66-0 ]
[ 40318-15-8 ]

Reference： [1]Gazzetta Chimica Italiana,1955,vol. 85,p. 1378,1392
Annali di Chimica (Rome, Italy),1956,vol. 46,p. 847,855

2
[ 40318-15-8 ]
[ 79-22-1 ]
4-Methyl-pyrrole-1,3-dicarboxylic acid dimethyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,1994,vol. 35,p. 9649 - 9652

3
[ 623-43-8 ]
[ 38622-91-2 ]
[ 40318-15-8 ]

Yield	Reaction Conditions	Operation in experiment
25%	With potassium tert-butylate; In tetrahydrofuran; at 20℃; for 3.5h;	Reference Example 1 Methyl 4-methyl-1H-pyrrole-3-carboxylate To a suspension of potassium tert-butoxide (76.7 g) in tetrahydrofuran (900 mL) was added dropwise a solution of p-toluenesulfonylmethyl isocyanide (94.6 g) and methyl crotonate (48.5 g) in tetrahydrofuran (900 mL) over 30 min. The reaction mixture was stirred at room temperature for 3 hr, water was added, and the mixture was extracted with ethyl acetate. The extract was washed with saturated brine, dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent:hexane-ethyl acetate=4:1) to give the title compound as a white solid (yield 16.8 g, 25%). 1H-NMR (CDCl3) delta: 2.29 (3H, s), 3.80 (3H, s), 6.53-6.54 (1H, m), 7.36-7.38 (1H, m), 8.25 (1H, brs).

Reference： [1]Patent: EP2005957,2008,A1 .Location in patent: Page/Page column 44
[2]Tetrahedron Letters,1994,vol. 35,p. 9649 - 9652
[3]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1429 - 1433

Yield	Reaction Conditions	Operation in experiment
25%	With potassium tert-butylate; In tetrahydrofuran; at 10 - 35℃; for 1.5h;	General procedure: Reference Example 39 Methyl 1H-pyrrole-3-carboxylate A solution (250 mL) of p-toluenesulfonylmethyl isocyanide (15.0 g) and methyl acrylate (6.92 mL) in tetrahydrofuran was added dropwise to a suspension (100 mL) of potassium tert-butoxide in tetrahydrofuran over 30 min. The reaction mixture was stirred at room temperature for 1 hr, and filtered through a glass filter filled with silica gel (diameter 8 cm, height 4 cm), and the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (eluent: hexane-ethyl acetate=9:1?2:1) to give the title compound as a pale-yellow solid (yield 4.69 g, 49%). 1H-NMR (CDCl3)delta: 3.82 (3H, s), 6.15 (1H, m), 6.75 (1H, m), 7.43 (1H, m), 8.50 (1H, brs).
		Reference Example 88 Methyl 4-methyl-1H-pyrrole-3-carboxylate Using p-toluenesulfonylmethyl isocyanide (94.6 g), methyl crotonate (48.5 g) and potassium tert-butoxide (76.7 g), a procedure as in Reference Example 39 was performed to give the title compound as a pale-yellow solid (yield 16.8 g, 25%). 1H-NMR (CDCl3)delta: 2.29 (3H, s), 3.80 (3H, s), 6.53-6.54 (1H, m), 7.36-7.38 (1H, m), 8.25 (1H, brs).

5
(E)-3-(2-Bromo-allylamino)-acrylic acid methyl ester [ No CAS ]
[ 40318-15-8 ]

Reference： [1]Chemical Communications,2000,p. 873 - 874

6
[ 40318-15-8 ]
[ 76-02-8 ]
methyl 4-methyl-5-(2,2,2-trichloroacetyl)-1H-pyrrole-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With aluminum (III) chloride; In 1,2-dichloro-ethane; at -40 - 20℃; for 48h;Inert atmosphere;	To a suspension of aluminum chloride (51.16 g, 384 mmol) in DCE (200 mL) was added trichloroacetyl chloride (43 mL, 384mmol) dropwise at -40 C under nitrogen atmosphere, followed by a solution of compound 1 (10.6 g, 76.7 mmol) in DCE (50 mL). The reaction mixture was gradually warmed to rt and stirred for 2 days. The mixture was poured into ice-water carefully and extracted with CH2Cl2. The combined organic layer was washed with 3 N HCl, brine, dried over anhydrous Na2SO4, and filtered. The solvent was evaporated in vacuo to afford 2 (20.3 g, 94 %) as a dark oil which was used for next step without further purification.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1429 - 1433
[2]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 3700 - 3705

7
[ 40318-15-8 ]
[ 310431-26-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2005,vol. 15,p. 1429 - 1433
[2]Bioorganic and Medicinal Chemistry Letters,2014,vol. 24,p. 3700 - 3705

8
[ 40318-15-8 ]
4-[(3-Hydroxyphenyl)amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid methyl ester [ No CAS ]