[ CAS No. 42518-98-9 ] 5-Chlorothiophene-2-carbonyl chloride

Cat. No.: A839211

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2D 3D

Structure of 42518-98-9 * Storage: Keep in dark place,Inert atmosphere,2-8°C

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* Storage: Keep in dark place,Inert atmosphere,2-8°C

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COA NMR CNMR HPLC LC-MS

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Specification

Alternatived Products of [ 42518-98-9 ]

Product Citations

Growing and Linking Optimizers: Synthesis-driven Molecule Design

Descamps, Clarisse ; Bouttier, Vincent ; García, Juan Sanz , et al. ChemRxiv,2025. DOI: 10.26434/chemrxiv-2025-64bhb

Abstract: In the present work, two reaction-based generative models for molecular design are presented: Growing Optimizer and Linking Optimizer. These models are designed to emulate real-life chemical synthesis by sequentially selecting building blocks and simulating the reactions between them to form new compounds. By focusing on the feasibility of the generated molecules, Growing Optimizer and Linking Optimizer o!er several advantages, including the ability to restrict chemistry to specific building blocks, reaction types, and synthesis pathways, a crucial requirement in drug design. Unlike text-based models, which construct molecules by iteratively forming a textual representation of the molecular structure, and graph-based models, which assemble molecules atom by atom or fragment by fragment, our approach incorporates a more comprehensive understanding of chemical knowledge, making it relevant for drug discovery projects. Comparative analysis with REINVENT 4, a state-of-the-art molecular generative model, shows that Growing Optimizer and Linking Optimizer are more likely to produce synthetically accessible molecules while reaching molecules of interest with the desired properties.

Purchased from AmBeed: 162101-25-9 ; 42518-98-9

Product Details of [ 42518-98-9 ]

CAS No. :	42518-98-9	MDL No. :	MFCD00043886
Formula :	C₅H₂Cl₂OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BMPDCQVRKDNUAP-UHFFFAOYSA-N
M.W :	181.04	Pubchem ID :	589223
Synonyms :

Calculated chemistry of [ 42518-98-9 ] Expand+

Safety of [ 42518-98-9 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P261-P264-P270-P271-P280-P301+P312-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P312-P321-P322-P330-P363-P405-P501	UN#:	3265
Hazard Statements:	H302-H312-H314-H332	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 42518-98-9 ]

* 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 [ 42518-98-9 ]
Downstream synthetic route of [ 42518-98-9 ]

[ 42518-98-9 ] Synthesis Path-Upstream 1~2

1
[ 42518-98-9 ]
[ 721401-53-2 ]

Reference： [1] Patent: WO2013/156936, 2013, A1,
[2] Patent: WO2015/11617, 2015, A1,

2
[ 42518-98-9 ]
[ 100-02-7 ]
[ 1450877-56-1 ]

Reference： [1] Bulletin of the Korean Chemical Society, 2013, vol. 34, # 7, p. 2036 - 2040

[ 42518-98-9 ] Synthesis Path-Downstream 1~3

1
[ 67-56-1 ]
[ 42518-98-9 ]
[ 35475-03-7 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; N,N-dimethyl-formamide;	Step 3: [0503] Carboxylic acid 4 (40 g, 246 mmol) was suspended in dichloromethane (200 mL) then treated with oxalyl chloride (32 mL, 368 mmol) and 15 drops of DMF. The reaction generated a steady flow of gas and was stirred at room temperature overnight. The following day all solids had dissolved and the reaction was pale brown. A small amount was removed, diluted with methanol and a small amount of triethyl amine, concentrated and examined by NMR which showed only the methyl ester. It was concentrated to a brown oil, the flask was then stoppered and sealed with Teflon tape. No yield calculated. Methyl ester: 1H NMR (DMSO-Jn, 400 MHz): delta 7.58 (d, IH), delta 6.90 (d, IH), delta 3.82 (s, 3H).

Reference： [1]Archiv der Pharmazie,1998,vol. 331,p. 405 - 411
[2]Patent: WO2006/2099,2006,A2 .Location in patent: Page/Page column 77

2
[ 42518-98-9 ]
[ 159783-22-9 ]
5-chloro-N-(3,5-difluoropyridin-4-yl)thiophene-2-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
200 mg	With sodium hydride; In tetrahydrofuran; N,N-dimethyl-formamide; at 0 - 20℃; for 16h;	To a stirred solution of 5-Chlorothiophene-2-carboxylic acid (250 mg, 1.54 mmol) in CH2Cl2 (20 mL) was added oxalyl chloride (0.27 mL, 3.07 mmol) followed by the catalytic amount of DMF. The resulting mixture was stirred for 1 h at room temperature. The excess of oxalyl chloride and solvent was removed under vacuum to get the corresponding acid chloride. To a suspension of NaH (0.184 g, 4.61 mmol) in DMF (10 mL) was added drop-wise a solution of <strong>[159783-22-9]3,5-difluoropyridin-4-amine</strong> (0.2 g, 1.537 mmol) in DMF (2 mL) at 0 C. A cooled solution of above freshly prepared acid chloride in THF (5 mL) was added to this reaction mixture and the resulting mixture was continued to stir at room temperature for another 16 h. The reaction mixture was then poured into ice cooled water (20 mL) and diluted with ethyl acetate (50 mL). The layers were separated and the organic layer was washed with water (20 mL) and brine (20 mL), dried (Na2SO4) and filtered. The filtrate was concentrated under reduced pressure and the crude product was purified by flash column chromatography to afford 200 mg (47%) as a white solid. 1HNMR (400 MHz, CDCl3) delta 8.42 (s, 2H), 7.93 (brs, 1H, D2O exchangeable), 7.59 (d, J=4.0 Hz, 1H), 7.01 (d, J=4.0 Hz, 1H); GC-MS (m/z) 274, 276 [M+, Cl35, 37].

Reference： [1]Patent: US2016/145268,2016,A1 .Location in patent: Paragraph 0276

3
[ 96-43-5 ]
[ 126-33-0 ]
[ 79-37-8 ]
[ 42518-98-9 ]

Yield	Reaction Conditions	Operation in experiment
100%	at 165℃; for 17.5h;	A mixture of oxalyl chloride, 2-chlorothiophene and <strong>[126-33-0]<strong>[126-33-0]sulfolan</strong>e</strong> (3 : 1: 0.33, molar ratio) was heated in a closed vessel to 165 C for 17.5 h. Analysis of the reaction mixture by 1H NMR indicated a conversion of 2-chlorothiophene of 100% and a yield of 5-chlorothiophene-2- carbonyl chloride of 100%.

Reference： [1]Patent: WO2017/76844,2017,A1 .Location in patent: Page/Page column 19

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Isomers

Technical Information

• Acyl Group Substitution • Alkyl Halide Occurrence • Catalytic Hydrogenation • Complex Metal Hydride Reductions • General Reactivity • Grignard Reaction • Hiyama Cross-Coupling Reaction • Hydride Reductions • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Preparation of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Rosenmund Reduction • Specialized Acylation Reagents-Ketenes • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling

Historical Records

Related Functional Groups of
[ 42518-98-9 ]

Chlorides

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Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.51
TPSA :	45.31 Å²

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) :	-4.98 cm/s

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	2.69

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

Log S (ESOL) :	-3.46
Solubility :	0.0634 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0165 mg/ml ; 0.0000909 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.258 mg/ml ; 0.00143 mol/l
Class :	Soluble

[ CAS No. 42518-98-9 ] 5-Chlorothiophene-2-carbonyl chloride

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Calculated chemistry of [ 42518-98-9 ] Expand+

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[ 42518-98-9 ] Synthesis Path-Upstream 1~2

[ 42518-98-9 ] Synthesis Path-Downstream 1~3

Technical Information

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[ 42518-98-9 ]

Chlorides

Acyl Chlorides

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PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Physical hazards
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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
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H242	Heating may cause a fire
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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
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
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H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
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H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed

[ CAS No. 42518-98-9 ] 5-Chlorothiophene-2-carbonyl chloride

Quality Control of [ 42518-98-9 ]

Related Doc. of [ 42518-98-9 ]

Product Citations

Product Details of [ 42518-98-9 ]

Calculated chemistry of [ 42518-98-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 42518-98-9 ]

Application In Synthesis of [ 42518-98-9 ]

[ 42518-98-9 ] Synthesis Path-Upstream 1~2

[ 42518-98-9 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 42518-98-9 ]

Chlorides

Acyl Chlorides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 42518-98-9 ]