[ CAS No. 59614-95-8 ] {[proInfo.proName]}

Name: 59614-95-8|4-Chlorothiophene-2-carboxylic acid|97%
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SKU: A141138
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Quality Control of [ 59614-95-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 59614-95-8 ]

Product Details of [ 59614-95-8 ]

CAS No. :	59614-95-8	MDL No. :	MFCD00082876
Formula :	C₅H₃ClO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWQMRBBWZUKWFJ-UHFFFAOYSA-N
M.W :	162.59	Pubchem ID :	12290695
Synonyms :

Calculated chemistry of [ 59614-95-8 ]

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.29
TPSA :	65.54 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	1.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.503 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.13 mg/ml ; 0.000801 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	3.67 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 59614-95-8 ]

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 [ 59614-95-8 ]

* 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 [ 59614-95-8 ]
Downstream synthetic route of [ 59614-95-8 ]

[ 59614-95-8 ] Synthesis Path-Upstream 1~9

1
[ 17249-80-8 ]
[ 124-38-9 ]
[ 59337-89-2 ]
[ 59614-95-8 ]

Reference： [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 7, p. 3471 - 3488

2
[ 35475-03-7 ]
[ 59614-95-8 ]

Yield	Reaction Conditions	Operation in experiment
100%	at 50℃; for 18 h;	To a solution of methyl 5-chlorothiophene-2-carboxylate (10.0 g, 61.5 mmol) in dry MeOH (55 mL) was added H₂SO₄ (5-7 mL). The reaction mixture was heated to 50° C. for 18 h and was then concentrated under vacuum. The residue was dissolved in DCM and washed several times with saturated NaHCO₃ solution. The organic fraction was dried (Na₂SO₄), concentrated under vacuum provide 4-chlorothiophene-2-carboxylic acid, which was and used directly without further purification 10.85 g (˜100percent). ¹H NMR (400 MHz, DMSO-d): δ 7.66 (d, 1H, J=4.0 Hz), 7.23 (d, 1H, J=4.4 Hz), 3.81 (s, 3H).

Reference： [1] Patent: US2018/201610, 2018, A1, . Location in patent: Paragraph 0400; 0401

3
[ 57500-51-3 ]
[ 59614-95-8 ]

Reference： [1] Organic Preparations and Procedures International, 1995, vol. 27, # 2, p. 233 - 236

4
[ 429-41-4 ]
[ 144-55-8 ]
[ 59614-95-8 ]

Reference： [1] Patent: US5648502, 1997, A,

5
[ 17249-80-8 ]
[ 124-38-9 ]
[ 59337-89-2 ]
[ 59614-95-8 ]

Reference： [1] Journal of Medicinal Chemistry, 2016, vol. 59, # 7, p. 3471 - 3488

6
[ 88-15-3 ]
[ 59614-95-8 ]

Reference： [1] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63
[2] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63

7
[ 98-03-3 ]
[ 59614-95-8 ]

Reference： [1] Organic Preparations and Procedures International, 1995, vol. 27, # 2, p. 233 - 236

8
[ 57681-59-1 ]
[ 59614-95-8 ]

Reference： [1] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63

9
[ 34730-20-6 ]
[ 59614-95-8 ]

Reference： [1] Monatshefte fuer Chemie, 1989, vol. 120, p. 53 - 63

[ 59614-95-8 ] Synthesis Path-Downstream 1~17

1
[ 34730-20-6 ]
[ 59614-95-8 ]

Reference： [1]Monatshefte fur Chemie,1989,vol. 120,p. 53 - 63

2
[ 59614-95-8 ]
[ 123418-71-3 ]

Reference： [1]Monatshefte fur Chemie,1989,vol. 120,p. 53 - 63

3
[ 57500-51-3 ]
[ 59614-95-8 ]

Reference： [1]Organic Preparations and Procedures International,1995,vol. 27,p. 233 - 236

4
[ 98-03-3 ]
[ 59614-95-8 ]

Reference： [1]Organic Preparations and Procedures International,1995,vol. 27,p. 233 - 236

5
[ 88-15-3 ]
[ 59614-95-8 ]

Reference： [1]Monatshefte fur Chemie,1989,vol. 120,p. 53 - 63
[2]Monatshefte fur Chemie,1989,vol. 120,p. 53 - 63

6
[ 57681-59-1 ]
[ 59614-95-8 ]

Reference： [1]Monatshefte fur Chemie,1989,vol. 120,p. 53 - 63

7
4-chloro-3-trimethylsilyl-2-thiophene carboxylic acid [ No CAS ]
[ 429-41-4 ]
[ 144-55-8 ]
[ 59614-95-8 ]

Yield	Reaction Conditions	Operation in experiment
	In tetrahydrofuran; n-heptane; water;	EXAMPLE 1c 4-Chloro-2-thiophene Carboxylic Acid STR17 A 300 mg (1.278 mmol) sample of 4-chloro-3-trimethylsilyl-2-thiophene carboxylic acid was dissolved in 10 mL of tetrahydrofuran with 0.3 mL of water and cooled to -5 C. (ice/brine bath). A 2.6 mL aliquot of the 1M tetrahydrofuran solution of tetra-n-butyl ammonium fluoride was slowly added to the reaction solution. After 4 hours the reaction was poured into 50 mL of 5% aqueous sodium bicarbonate. The entire reaction solution was transferred to a separatory funnel and washed with ethyl acetate (225 mL). The basic aqueous solution was acidified with concentrated hydrochloric acid to pH2 and then extracted with ethyl acetate (330 mL). The organic extract was then dried (sodium sulfate), filtered, and evaporated to 216 mg of product as a white solid. Recrystallization using hot heptane gave 85 mg of pure crystalline product, mp 138 C. Physical Properties: Mass Spectrum (EIMS) m/z 164(M+ +2, 30%) and 162(M+, 100%); 1 H-NMR(CDCI3)delta10.9(1H, br s, exchangeable), 7.74(1H, d, J=1.5Hz), and 7.43(1H, d, J=1.5 Hz); 13 C-NMR(CDCI3)delta166.1, 134.6, 133.2, 128.3, and 126.5.

Reference： [1]Patent: US5648502,1997,A

8
5-fluoro-2-oxindole-1-(N-t-butyl)carboxamide [ No CAS ]
[ 59614-95-8 ]
[ 530-62-1 ]
5-Fluoro-3-(4-chloro-2-thenoyl)-2-oxindole-1-(N-t-butyl)carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With dmap; In N,N-dimethyl-formamide;	EXAMPLE 69 5-Fluoro-3-(4-chloro-2-thenoyl)-2-oxindole-1-(N-t-butyl)carboxamide The experimental procedure of Example 55 was used for the preparation of the title compound. A 390 mg (2.40 mmole) sample of <strong>[59614-95-8]4-chloro-2-thiophenecarboxylic acid</strong> (prepared according to Iriarte, J., et al., J. Het. Chem., 13, 393 (1976)) reacted with 481 mg (2.60 mmole) of 1,1'-carbonyldiimidazole to give an acyl imidazole intermediate which was slowly added to an N,N-dimethylformamide solution of 500 mg (2.00 mmole) of 5-fluoro-2-oxindole-1-(N-t-butyl)carboxamide and 59 mg (5.39 mmole) of 4-(N,N-dimethylamino)pyridine. Acidic workup followed by recrystallization gave the title compound (260 mg, 0.66 mmole, 33% yield) as a yellow solid, m.p. 202-5 C. (acetic acid). Analaysis: Calculated for C18 H16 ClFN2 O3 S: C, 54.75; H, 4.08; N, 7.10%. Found: C, 54.21; H, 3.76; N, 6.94%. EIMS (m/z): 394/396 (M+, 1%), 295/297 (M+ --C5 H9 NO, 28%), 177 (M+ --C4 H3 ClS, base) and 145/147 (C5 H2 ClOS, 24%). 1 H-NMR (DMSO-d6) delta, 9.55 (br s, exchangeable), 8.37 (1H, d, J=1.1 Hz), 8.05 (1H, dd, J=9.0, 5.2 Hz), 7.81 (1H, dd, J=10.5, 2.0 Hz), 7.73 (1H, br s), 6.73 (1H, ddd, J=10.5, 9.0, 2.0 Hz), 4.13 (br s, exchangeable) and 1.38 (9H, s). ir (potassium bromide): 3305, 3075, 2988, 1721, 1615, 1548, 1193 and 835 cm-1.

Reference： [1]Patent: US5047554,1991,A

9
[ 59614-95-8 ]
[ 66039-95-0 ]

Yield	Reaction Conditions	Operation in experiment
	In thionyl chloride;	EXAMPLE 32 5-Chloro-3-(4-chloro-2-thenoyl)-2-oxindole-1-carboxamide 1.63 g (10.0 mmoles) of <strong>[59614-95-8]4-chloro-2-thiophenecarboxylic acid</strong> (prepared according to Iriarte, J., et al., J. Het. Chem. 13:393 (1976)) was dissolved in 10 ml of thionyl chloride and heated to reflux. After refluxing for 1.5 hours excess thionyl chloride was evaporated, leaving 1.88 g of crude 4-chloro-2-thiophenecarbonyl chloride as a dark brown oil.
	With thionyl chloride;	PREPARATION 1 A mixture of 23 g. of <strong>[59614-95-8]4-chlorothiophene-2-carboxylic acid</strong> (J. Iriarte et al., J. Heterocyclic Chem. 13, 393) and 80 ml. of thionyl chloride is heated to reflux, under anhydrous conditions for 4 hours. The excess thionyl chloride is eliminated and the residue distilled under reduced pressure (60 C./2 mm), to afford 18 g. of <strong>[59614-95-8]4-chlorothiophene-2-carboxylic acid</strong> chloride.
	With thionyl chloride;	PREPARATION A mixture of 23 g. of <strong>[59614-95-8]4-chlorothiophene-2-carboxylic acid</strong> (J. Iriarte et al., J. Heterocyclic Chem. 13, 393) and 80 ml. of thionyl chloride is heated to reflux, under anhydrous conditions for 4 hours. The excess thionyl chloride is eliminated and the residue distilled under reduced pressure (60 C/2 mm), to afford 18 g. of <strong>[59614-95-8]4-chlorothiophene-2-carboxylic acid</strong> chloride.

Reference： [1]Patent: US5047554,1991,A
[2]Patent: US4410534,1983,A
[3]Patent: US4087539,1978,A

10
[ 59614-95-8 ]
[ 233280-30-3 ]

Yield	Reaction Conditions	Operation in experiment
72%		Step 1: (4-Chlorothiophen-2-yl)methanolLithium aluminium hydride (117 mg, 3.08 mmol) was added to a solution of 2- chlorothiophene carboxylique acid (500 mg, 3.08 mmol) in tetrahydrofuran (5 mL) at 0C. The reaction mixture was stirred for 1 hour at room temperature and then diluted by addition of water (10 mL) and an aqueous solution of sodium hydroxide (IN, 10 mL). The aqueous solution was extracted with ethyl acetate (2 x 30 mL). The combined organic phases were dried over sodium sulphate, filtered and concentrated to dryness. The residue was purified by chromatography on silica gel using petroleum ether/ethyl acetate (9 : 1) as eluent. The title product was obtained as a white solid (330 mg, 72%).*H NMR (CDCI3, 400 MHz) : delta (ppm) : 7.05 (d, J = 1.6 Hz, 1 H), 6.88 (d, J = 1.6 Hz, 1H), 4.78 (S, 2H).

Reference： [1]Patent: WO2011/61214,2011,A1 .Location in patent: Page/Page column 144

11
[ 59614-95-8 ]
[ 1305351-51-2 ]

Reference： [1]Patent: WO2011/61214,2011,A1

12
[ 17249-80-8 ]
[ 124-38-9 ]
[ 59337-89-2 ]
[ 59614-95-8 ]

Reference： [1]Journal of Medicinal Chemistry,2016,vol. 59,p. 3471 - 3488

13
[ 35475-03-7 ]
[ 59614-95-8 ]

Yield	Reaction Conditions	Operation in experiment
Ca. 100%	With methanol; sulfuric acid; at 50℃; for 18h;	To a solution of <strong>[35475-03-7]methyl 5-chlorothiophene-2-carboxylate</strong> (10.0 g, 61.5 mmol) in dry MeOH (55 mL) was added H2SO4 (5-7 mL). The reaction mixture was heated to 50 C. for 18 h and was then concentrated under vacuum. The residue was dissolved in DCM and washed several times with saturated NaHCO3 solution. The organic fraction was dried (Na2SO4), concentrated under vacuum provide 4-chlorothiophene-2-carboxylic acid, which was and used directly without further purification 10.85 g (?100%). 1H NMR (400 MHz, DMSO-d): delta 7.66 (d, 1H, J=4.0 Hz), 7.23 (d, 1H, J=4.4 Hz), 3.81 (s, 3H).

Reference： [1]Patent: US2018/201610,2018,A1 .Location in patent: Paragraph 0400; 0401

14
[ 527-72-0 ]
[ 59614-95-8 ]

Yield	Reaction Conditions	Operation in experiment
80.4%	With aluminum (III) chloride; trichloroisocyanuric acid; In dichloromethane; at 10 - 15℃; for 2.5h;	As shown in the formula (IV), 20 g of thiophene-2-carboxylic acid Sm1 (1 eq) was dissolved in 200 ml of dichloromethane and added.14.5 g of trichloroisocyanuric acid Sm2 (0.4 eq), slowly adding 104.1 g of aluminum trichloride (5 eq) in portions at 10-15 C, within 30 minPlus finished. Then react at 10-15 C for 2 h, the reaction was completed by TLC, and the reaction solution was flushed into 200 ml of ice 1 M hydrochloric acid solution,The methyl chloride was extracted, and the organic phase was dried over sodium sulfate. After concentration, PE was beaten to obtain 20.4 g of 4-chlorothiophene-2-carboxylic acid.80.4%,

Reference： [1]Patent: CN109369611,2019,A .Location in patent: Paragraph 0041-0043

15
[ 59614-95-8 ]
4-chloro-N-(5-chloro-1-(2-fluoroethyl)-6-oxo-1,6-dihydropyridin-3-yl)-5-cyanothiophene-2-carboxamide [ No CAS ]

Reference： [1]Patent: WO2020/23657,2020,A1

16
[ 59614-95-8 ]
[ 123418-69-9 ]

Yield	Reaction Conditions	Operation in experiment
81%	With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 50℃; for 12.0h;	Into a 10-mL round-bottom flask was placed 4-chlorothiophene-2-carboxylic acid (5 g, 30.75 mmol, 1.00 equiv), NBS (10 g, 101.69 mmol, 1.80 equiv), and N,N- dimethylformamide (10 ml). The resulting solution was stirred for 12 h at 50 C in an oil bath. The resulting mixture was poured into water and extracted by ethyl acetate (3x50 ml), the organic layer was concentrated under vacuum. The residue was applied onto a silica gel column (mobile phase: ethyl acetate/petroleum ether (1 : 1)), and 6 g (81% yield) of 5- bromo-4-chlorothiophene-2-carboxylic acid. LCMS (ESI): RT = 0.49 min, m/z = 241 [M+l]+; 1H NMR (300 MHz, DMSO- d6 ,rrth) d 13.8 (br, 1H), 7.71 (s, 1H).

Reference： [1]Patent: WO2020/23657,2020,A1 .Location in patent: Paragraph 0718; 0719

17
[ 59614-95-8 ]
4-chloro-5-cyanothiophene-2-carboxylic acid [ No CAS ]

Reference： [1]Patent: WO2020/23657,2020,A1

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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
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
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. 59614-95-8 ] {[proInfo.proName]}

Quality Control of [ 59614-95-8 ]

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[ 59614-95-8 ] Synthesis Path-Upstream 1~9

[ 59614-95-8 ] Synthesis Path-Downstream 1~17

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