[ CAS No. 19369-53-0 ] {[proInfo.proName]}

Name: 19369-53-0|Methyl 2-amino-5-methylthiophene-3-carboxylate|98%
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Quality Control of [ 19369-53-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 19369-53-0 ]

SDS Specification

Alternatived Products of [ 19369-53-0 ]

Product Details of [ 19369-53-0 ]

CAS No. :	19369-53-0	MDL No. :	MFCD01922101
Formula :	C₇H₉NO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHPDMFBHITXJAZ-UHFFFAOYSA-N
M.W :	171.22	Pubchem ID :	675878
Synonyms :

Calculated chemistry of [ 19369-53-0 ]

Physicochemical Properties

Num. heavy atoms :	11
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 :	44.97
TPSA :	80.56 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.676 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0713 mg/ml ; 0.000416 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.93 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Safety of [ 19369-53-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 19369-53-0 ]

* 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.

Upstream synthesis route of [ 19369-53-0 ]
Downstream synthetic route of [ 19369-53-0 ]

[ 19369-53-0 ] Synthesis Path-Upstream 1~2

1
[ 123-38-6 ]
[ 105-34-0 ]
[ 19369-53-0 ]

Yield	Reaction Conditions	Operation in experiment
73.6%	With morpholine; sulfur In N,N-dimethyl-formamide at 50℃;	The sulfur powder (960.0mg, 30.0mmol)In a single mouth bottle,Add DMF 5 mL,Were successively added methyl cyanoacetate (3.39g, 30.0mmol),Morpholine (1.48 g, 17.0 mmol),The reaction solution was dark brown,Propionaldehyde (1.74 g, 30.0 mmol) was added,50 ° C overnight.After completion of the reaction, the mixture was cooled to room temperature,Add appropriate amount of water,Ethyl acetate was extracted three times,The combined organic phases were washed with saturated brine,Dried over anhydrous magnesium sulfate,The crude product was distilled under reduced pressure.Separation and purification by column chromatography,To give a pale yellow solid.Yield: 73.6percent
33%	for 12 h; Reflux; Inert atmosphere	General procedure: A solution of aliphatic carbonyl compound 1 (2 mmol), activatednitrile (2 mol), elemental sulfur (2 mmol) and triethylamine(2 mmol) in MeOH (15 ml) was heated at reflux temperature for12 h under argon atmosphere. The MeOH was evaporated underreduced pressure and the residue was extracted with dichloromethane(3 50ml). The combined organic phases were washedwith a saturated solution of NaHCO3, dried over magnesium sulfateand the solvent was evaporated under reduced pressure. Purificationby column chromatography (silica, eluent CH2Cl2) afforded 3 asan off-white solid or a semi-solid.

Reference： [1] Patent: CN106167497, 2016, A, . Location in patent: Paragraph 0241; 0242; 0243
[2] ChemMedChem, 2018,
[3] European Journal of Medicinal Chemistry, 2017, vol. 132, p. 219 - 235
[4] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 2, p. 305 - 308
[5] Patent: WO2013/190137, 2013, A2, . Location in patent: Page/Page column 73
[6] ChemMedChem, 2014, vol. 9, # 12, p. 2744 - 2753
[7] Patent: US2015/126559, 2015, A1, . Location in patent: Paragraph 0379; 0380
[8] European Journal of Medicinal Chemistry, 2019, vol. 161, p. 239 - 251

2
[ 19369-53-0 ]
[ 77287-34-4 ]
[ 108831-66-9 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 2, p. 305 - 308

[ 19369-53-0 ] Synthesis Path-Downstream 1~5

1
[ 6271-78-9 ]
[ 19369-53-0 ]
[ 76575-52-5 ]

Reference： [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 878 - 882

2
[ 19369-53-0 ]
[ 77287-34-4 ]
[ 108831-66-9 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2009,vol. 19,p. 305 - 308

3
[ 19369-53-0 ]
[ 76872-23-6 ]

Reference： [1]Patent: WO2017/69980,2017,A1

4
[ 19369-53-0 ]
[ 75-36-5 ]
[ 67171-50-0 ]

Yield	Reaction Conditions	Operation in experiment
86%	With pyridine at 0 - 20℃; for 18h;	7 Example 7 (0368) Compound 6: 3- dimethyl-4-oxothienor2.3-d1pyrimidin-3 -v0piperidine-2.6-dione To a solution of methyl 2-amino-5-methylthiophene-3-carboxylate (2.00 g, 11.6 mmol) in pyridine (14 mL) at 0 °C was added acetyl chloride (0.875 mL). The reaction was stirred at RT for 18 h then concentrated. EA was added and the organic solution was washed with 1 N HC1. The organic phase was concentrated to give methyl 2-acetamido-5- methylthiophene-3-carboxylate (2.15 g, 86% yield). MS (ESI) m/z 214.3 [M+H]+.

Reference： [1]Current Patent Assignee: BIOTHERYX INC - WO2019/191451, 2019, A1 Location in patent: Paragraph 0207

5
[ 4641-57-0 ]
[ 19369-53-0 ]
methyl 5-methyl-2-[(2E)-1-phenylpyrrolidin-2-ylidene]amino}thiophene-3-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
4.59 g	Stage #1: 1-phenylpyrrolidin-2-one With trifluoromethylsulfonic anhydride In dichloromethane at 20℃; for 0.0833333h; Inert atmosphere; Reflux; Stage #2: methyl 2-amino-5-methylthiophene-3-carboxylate In dichloromethane for 24.0833h; Reflux; Inert atmosphere;	4A.4A Methyl 5-methyl-2-{ [(2E)-l-phenylpyrrolidin-2-ylidene]amino} thiophene-3-carboxylate In an inert three-necked flask under argon, 5.00 g (31.02 mmol, 1 eq.) of l-phenylpyrrolidin-2- one was dissolved in 35 ml of dry dichloromethane. A dripping top, a reflux condenser and a CaCl2 tube were placed on the flask. A solution of trifluoromethanesulfonic anhydride (5.2 mL, 8.75 g, 31.02 mmol, 1 eq) in 5 mL of dry dichloromethane was added dropwise at room temperature over 5 minutes. The temperature rises to boiling, then allowed to cool to room temperature and stirred for 15 minutes. A solution of 4.99 g (31.78 mmol, 1.1 eq.) of 2-amino-5- methylthiophene-3-carboxylic acid-methyl-ester in 35 ml of dry dichloromethane was added dropwise over 5 minutes. The reaction mixture was stirred at reflux for 24 hours. To the cooled reaction mixture 100 mL of saturated NaHC03 solution was slowly added and stirred for 10-15 minutes (foaming). After separation of the phases, the aqueous phase was extracted with 30 ml of dichloromethane. The combined organic layers were dried over Na2S04, filtered and concentrated. The residue was used without further purification. Yield: 4.59 g of dark brown oil. ESI-MS (M+H+)=315. Rf=0.52, cyclohexane:ethyl acetate 1:1.

Reference： [1]Current Patent Assignee: PRINTNET KERESKEDELMI ES SZOLGALTATO KFT; EOETVOES LORAND TUDOMANYEGYETEM - WO2019/202346, 2019, A2 Location in patent: Page/Page column 34; 41-42

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Ghs Precautionary Statements

Precautionary Statements-General
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P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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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.
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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.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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Code	Phrase
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P320
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P321
P322
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
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P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 19369-53-0 ] {[proInfo.proName]}

Quality Control of [ 19369-53-0 ]

Related Doc. of [ 19369-53-0 ]

Product Details of [ 19369-53-0 ]

Calculated chemistry of [ 19369-53-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 19369-53-0 ]

Application In Synthesis of [ 19369-53-0 ]

[ 19369-53-0 ] Synthesis Path-Upstream 1~2

[ 19369-53-0 ] Synthesis Path-Downstream 1~5

Related Functional Groups of [ 19369-53-0 ]

Esters

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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Related Functional Groups of
[ 19369-53-0 ]