[ CAS No. 42518-98-9 ] {[proInfo.proName]}

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Structure of 42518-98-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 42518-98-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 42518-98-9 ]

SDS Specification

Alternatived Products of [ 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+

Physicochemical Properties

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

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) :	-4.98 cm/s

Lipophilicity

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

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
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

Medicinal Chemistry

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

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

[ 5271-67-0 ]

2-Thiophenecarbonyl chloride

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[ 7283-96-7 ]

2-Chloro-5-thiophenecarboxaldehyde

Similarity: 0.82

[ 23784-96-5 ]

2-Chloro-5-(chloromethyl)thiophene

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[ 67482-49-9 ]

4,5-Dichlorothiophene-2-carbaldehyde

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[ 6310-09-4 ]

2-Acetyl-5-chlorothiophene

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Acyl Chlorides

[ 5271-67-0 ]

2-Thiophenecarbonyl chloride

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[ 39098-97-0 ]

2-Thiopheneacetyl chloride

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P222	Do not allow contact with air.
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P230	Keep wetted
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P233	Keep container tightly closed.
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Code	Phrase
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P378
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
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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.
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H200	Unstable explosive
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[ CAS No. 42518-98-9 ] {[proInfo.proName]}

Quality Control of [ 42518-98-9 ]

Related Doc. of [ 42518-98-9 ]

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

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Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 42518-98-9 ]