[ CAS No. 353269-02-0 ]

Name: 353269-02-0|Methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate|95%
Brand: Ambeed
SKU: A481211
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3d Animation Molecule Structure of 353269-02-0

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Quality Control of [ 353269-02-0 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 353269-02-0 ]

CAS No. :	353269-02-0	MDL No. :	MFCD01927210
Formula :	C₉H₁₀O₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	182.24 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 353269-02-0 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.22
TPSA :	54.54 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	3.57
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.356 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.0979 mg/ml ; 0.000537 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.488 mg/ml ; 0.00268 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Safety of [ 353269-02-0 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 353269-02-0 ]

* 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 [ 353269-02-0 ]

[ 353269-02-0 ] Synthesis Path-Downstream 1~12

1
[ 2611-03-2 ]
[ 2365-48-2 ]
[ 353269-02-0 ]

Yield	Reaction Conditions	Operation in experiment
78%	With triethylamine In pyridine at 0 - 20℃; for 1h;	1.1.3 Synthesis of compound 1.3 To a 100-mL round-bottom flask containing a solution of 2-chlorocyclopent-l-ene-l-carbaldehyde (1.2 g, 9.19 mmol, 1.00 equiv) and methyl 2- sulfanylacetate (1.17 g, 11.02 mmol, 1.20 equiv) in pyridine (10 mL) was added triethylamine (2 mL) dropwise at 0 °C. The resulting solution was stirred for 1 h at room temperature. The reaction was then quenched by the addition of 2 mL of 48% aqueous KOH solution and diluted with 100 mL of water. The resulting solution was extracted with 3 x 100 mL of ethyl acetate. The combined organic layers were washed with brine, dried over anhydrous sodium sulfate and concentrated under vacuum to give 1.3 g (78%) of methyl 4H,5H,6H-cyclopenta[b]thiophene-2- carboxylate as a yellow solid. MS (ES): m/z 183 (M+H)+.

Reference： [1]Current Patent Assignee: NIMBUS THERAPEUTICS INC - WO2014/11906, 2014, A2 Location in patent: Paragraph 00259

2
[ 353269-02-0 ]
[ 40133-06-0 ]

Yield	Reaction Conditions	Operation in experiment
91%	With lithium hydroxide In tetrahydrofuran; ethanol; water at 50℃; for 3h;	1.1.4 Synthesis of compound 1.4 To a solution of methyl 4H,5H,6H- cyclopenta[b]thiophene-2-carboxylate (1 g, 5.49 mmol, 1.00 equiv) in a THF/ EtOH / water (10/10/10 mL) mixture was added LiOH (660 mg) at room temperature. The resulting solution was stirred for 3 h at 50 °C in an oil bath and then diluted with 20 mL of water. The pH value of the solution was adjusted to 5 with 2 M aqueous hydrochloric acid. The precipitate was collected by filtration and dried in an oven under reduced pressure to give the desired 4H,5H,6H- cyclopenta[b]thiophene-2-carboxylic acid (0.84 g, 91%) as an off-white solid.

Reference： [1]Current Patent Assignee: NIMBUS THERAPEUTICS INC - WO2014/11906, 2014, A2 Location in patent: Paragraph 00260

3
[ 353269-02-0 ]
[ 1312117-74-0 ]