[ CAS No. 98800-10-3 ]

Name: 98800-10-3|Methyl thieno[3,2-b]thiophene-2-carboxylate|98%
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COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 98800-10-3 ]

Product Details of [ 98800-10-3 ]

CAS No. :	98800-10-3	MDL No. :	MFCD01934498
Formula :	C₈H₆O₂S₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VCLNJFSCOKHCEJ-UHFFFAOYSA-N
M.W :	198.26	Pubchem ID :	2739788
Synonyms :

Calculated chemistry of [ 98800-10-3 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	8
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.98
TPSA :	82.78 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.9
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.11 mg/ml ; 0.000553 mol/l
Class :	Soluble
Log S (Ali) :	-4.3
Solubility :	0.00996 mg/ml ; 0.0000502 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.403 mg/ml ; 0.00203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Safety of [ 98800-10-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 98800-10-3 ]

* 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 [ 98800-10-3 ]
Downstream synthetic route of [ 98800-10-3 ]

[ 98800-10-3 ] Synthesis Path-Upstream 1~1

1
[ 98800-10-3 ]
[ 31486-86-9 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 6, p. 1805 - 1818
[2] European Journal of Organic Chemistry, 2016, vol. 2016, # 31, p. 5263 - 5273

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P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
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Yield	Reaction Conditions	Operation in experiment
83%	With triethylamine In dimethyl sulfoxide; ethyl acetate	Thieno[3,2-b]thiophene-2-carboxamidine hydrochloride Methyl 2-(2-formylthien-3-ylthio)ethanoate (47.8 mg, 0.22 mmol) and triethylamine (0.20 g, 2 mmol) were heated in DMSO (2 mL) under N2 with stirring for 2 h. The reaction mixture was diluted with ether (30 mL), and was washed with dilute HCl (1M, 10 mL), water (2*10 mL), and saturated brine (10 mL), and dried (MgSO4). The solvent was removed under reduced pressure, and the residue was purified by preparative tlc on silica (10% EtOAc in hexanes) to give methyl thieno[3,2-b]thiophene-2-carboxylate (36.2 mg, 83%) as a crystalline solid mp 96°-7° C.
36.93 g	With piperidine; acetic acid In benzene for 5h; Heating;

Yield	Reaction Conditions	Operation in experiment
90.8%	With lithium aluminium tetrahydride In tetrahydrofuran at -30 - 20℃; for 1h; Inert atmosphere;	12 Lithium aluminium hydride (474 mg, 12.48 mmol, 1.5 eq)Was suspended in dry THF (5.0 ml), protected with nitrogen,To a solution of 1.65 g (8.32 mmol, 1. Oeq) of thieno [3,2-B] thiophene-2-carboxylate in THF (10 ml) was cooled to -30 ° C., Slowly dropwise added to the reaction solution, after dropping slowly warming to room temperature for 1 hour, TLC reaction completely. After the reaction was cooled to -20 ° C, EA was slowly added dropwise to produce no bubbles, then 20% aqueous solution of sodium hydroxide was added dropwise to form a loose precipitate; the filter cake was rinsed well with EA; the filtrate was saturated with chlorinated Ammonium chloride solution 2 times, washed 1 times, brine washed 1 times, anhydrous sodium sulfate drying, filtration, the filtrate was concentrated to dry in crude.15 ml of n-hexane was added to the crude product and the mixture was beaten for 30 minutes. The filter cake was concentrated under reduced pressure to give compound 12-3, 1.29 g, yield 90.8%.
90%	With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃; for 5h;
77.6%	With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 2h; Inert atmosphere;	6B; XIII Example 6-B Under nitrogen, compound 3 (300 g, 1.52 mol) dissolved in anhydrous THF (2500 mL) was added dropwise to a mixture of LiAlH4 (75 g, 1.98 mol) in anhydrous THF (1500 mL) at 0° C. After the addition, the mixture was stirred at rt for 2 hs and compound 3 was consumed completely. Cooled to 0° C., water (75 mL) was added dropwise followed by the addition of 10% NaOH aq. (125 mL) dropwise. The mixture was filtered and the cake was washed with DCM several times. The filtration was concentrated under reduced pressure to give compound 4 (258 g, 77.6%) as a white solid.

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: LiAlH₄ / diethyl ether / 3 h / Ambient temperature 2: 23.30 g / pyridinium chlorochromate / CH₂Cl₂ / 2.5 h
	Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride / diethyl ether / 5 h / 0 - 20 °C 2: pyridinium chlorochromate / dichloromethane / 2.5 h / 20 °C
	Multi-step reaction with 3 steps 1: lithium hydroxide; water / tetrahydrofuran / 4 h / 100 °C 2: copper(l) iodide; N,N,N,N,-tetramethylethylenediamine / 1-methyl-pyrrolidin-2-one / 1 h / 220 °C 3: trichlorophosphate / 12 h / 25 - 60 °C

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: tin (IV)-chloride; carbon disulfide 2: potassium hexacyanoferrate(III); aqueous KOH-solution 3: diethyl ether
	Multi-step reaction with 3 steps 1.1: trichlorophosphate / 1,2-dichloro-ethane / 48 h / 90 °C / Cooling with ice 1.2: Cooling with ice 2.1: 2-methyl-but-2-ene; sodium chlorite; sodium dihydrogenphosphate dihydrate / water; tetrahydrofuran; <i>tert</i>-butyl alcohol / 20 °C / Cooling with ice 3.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.5 h / 20 °C 3.2: 20 °C

[ CAS No. 98800-10-3 ]

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