[ CAS No. 67808-64-4 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 67808-64-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 67808-64-4 ]

SDS Specification

Alternatived Products of [ 67808-64-4 ]

Product Details of [ 67808-64-4 ]

CAS No. :	67808-64-4	MDL No. :	MFCD01859942
Formula :	C₇H₆O₃S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	APNKWEPRZUSZCJ-UHFFFAOYSA-N
M.W :	170.19	Pubchem ID :	818924
Synonyms :

Calculated chemistry of [ 67808-64-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.99
TPSA :	71.61 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	1.59 mg/ml ; 0.00936 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.344 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.51 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Safety of [ 67808-64-4 ]

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

Application In Synthesis of [ 67808-64-4 ]

* 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.

Downstream synthetic route of [ 67808-64-4 ]

[ 67808-64-4 ] Synthesis Path-Downstream 1~14

1
[ 67808-64-4 ]
[ 50340-79-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28
[2]Journal of Medicinal Chemistry,2009,vol. 52,p. 2265 - 2279
[3]Journal of Medicinal Chemistry,2012,vol. 55,p. 5982 - 5986
[4]Patent: WO2017/31176,2017,A1 .Location in patent: Page/Page column 85

2
[ 67808-64-4 ]
[ 133380-60-6 ]

Yield	Reaction Conditions	Operation in experiment
60%	With pyridine; hydroxylamine hydrochloride; In ethanol; for 3h;Reflux;	Hydroxylamine hydrochloride (420 mg, 6.1 mmol) and pyridine (0.5 mL) were added to a solution of <strong>[67808-64-4]methyl 5-formylthiophene-2-carboxylate</strong> (690 mg, 4.1 mmol) in EtOH (25 mL). The reaction mixture was refluxed for 3 h, cooled to room temperature and concentrated under reduced pressure. The residue was dissolved in diethyl ether, the organic layer was washed with water and brine, and dried over anhydrous sodium sulfate. The solvent was removed under reduced pressure to get product methyl 5-((hydroxyimino)methyl)thiophene-2-carboxylate (440 mg, yield 60percent), which was carried through without any further purification. 1H NMR (400 MHz, DMSO-d6) delta 12.5 (s, 1 H), 7.98 (s, 1 H), 7.78 (d, J = 4.1 Hz, 1H), 7.51 (d, J = 4.1 Hz, 1 H), 3.82 (s, 3H). MS (ESI) m/z: Calculated for C7H7NO3S: 185.01; found: 186.0 (M+H)+.
	In ethanol;	EXAMPLE 19 Methyl 5-formyl-2-thiophenecarboxylate oxime A solution of <strong>[67808-64-4]methyl 5-formyl-2-thiophenecarboxylate</strong>, prepared according to Example 10, (6.26 g, 36.78 mmoles), hydroxylamine hydrochloride (3.07 g, 44.14 mmoles) and pyridine (3.49 g, 44.14 mmoles) in 200 ml of ethanol was refluxed for 2 hours. The ethanol was removed in vacuo, the residue dissolved in ether and washed with water. The organic layer was dried (magnesium sulfate) and evaporated to a yellow solid. Trituration with a small amount of ether furnished the title compound as a white solid (4.93 g, 72percent), m.p. 164°-7° C. Oxime Z:E ratio:(82:18). Analysis: Calculated for C7 H7 NO3 S: C, 45.39; H, 3.81; N, 7.56percent. Found: C, 45.41; H, 3.69; N,7.48percent. EIMS (m/z): 185 (M+, 97percent), 154 (M+ --CH3 O, base); 1 H-NMR (DMSO-d6) delta, Z isomer:12.52 (1H, br s), 7.99 (1H, s), 7.77 (1H, d, J=4.0 Hz), 7.50 (1H, d, J=4.0 Hz), 3.83 (3H, s); E isomer:11.66 (1H, br s), 8.38 (1H, s), 7.74 (1H, d, J=4.0 Hz), 7.34 (1H, d, J=4.0 Hz), 3.82 (3H, s); ir (potassium bromide): 3400, 1649, 918 cm-1.

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28
[2]Patent: EP2533783,2015,B1 .Location in patent: Paragraph 0261-0262
[3]Patent: US5047554,1991,A

3
[ 67808-64-4 ]
[ 119-51-7 ]
[ 133380-55-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

4
[ 67808-64-4 ]
[ 135636-66-7 ]
[ 133380-54-8 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

5
[ 4565-31-5 ]
[ 74-88-4 ]
[ 67808-64-4 ]

Yield	Reaction Conditions	Operation in experiment
62%	With sodium carbonate; In N,N-dimethyl-formamide; at 25℃; for 20h;	Step 1. Methyl 5-formyl-2-thiophenecarboxylateA mixture of <strong>[4565-31-5]5-formyl-2-thiophene carboxylic acid</strong> (2.34 g, 15 mmol) and sodium carbonate (5.57 g, 52.5 mmol) in DMF (25 ml) at 25 0C was treated with iodomethane (1.15 ml, 18 mmol) and the mixture was stirred for 20 h before being quenched with the addition of water and saturated aqueous NH4Cl. The resulting solid precipitate was collected by filtration to give methyl 5-formyl-2- thiophenecarboxylate as a solid. The filtrate was extracted with EtOAc (3 x 30 ml) and the combined organic extracts were washed with water and brine, dried (Na2SO4), concentrated under reduced pressure, and subjected to flash chromatography to give solid material that was combined with the solid collected by precipitation to give methyl 5-formyl-2-thiophenecarboxylate as a white solid (1.60 g, 62percent): ESI-MS (m/z): 171.2 (M+H+).
	With sodium carbonate; In N,N-dimethyl-formamide;	EXAMPLE 10 Methyl 5-Formyl-2-thiophenecarboxylate The title compound has been described by Gronowitz, S., et al., Arkiv. for Kemi. 21:265 (1963), and was prepared according to the following procedure. Methyliodide (4.36 g, 30.74 mmoles) was added to a stirred suspension of <strong>[4565-31-5]5-formyl-2-thiophenecarboxylic acid</strong> (prepared according to Carpenter, A. J., et al., Tetrahedron 41:3808 (1985)) (4.00 g, 25.61 mmoles) and sodium carbonate (9.50 g, 89.65 mmoles) in 75 ml of N,N-dimethylformamide. After stirring overnight at room temperature the mixture was poured into water (350 ml), saturated with solid sodium chloride and extracted with ethyl acetate. The combined extracts were washed with brine, dried (magnesium sulfate) and concentrated in vacuo to a gray solid (3.83 g, 88percent), m.p. 85°-87° C. EIMS (m/z): 170 (M+, 95percent), 139 (M+ --CH3 O, base), 111 (M+ --CH3 O2 C, 64percent); 1 H-NMR (DMSO-d6) delta, 9.94 (1 H, s), 7.81 (1H, d, J=3.9Hz), 7.71 (1H, d, J=3.9 Hz), 3.91 (3H, s).
	With sodium carbonate; In N,N-dimethyl-formamide; at 20℃; for 11h;	Reference Example 7 methyl 5-formylthiophene-2-carboxylate 5-formylthiophene-2-carboxylic acid (3.13 g, manufactured by Tokyo Chemical Industry Co.) was dissolved in N,N-dimethylformamide (100 mL), and sodium carbonate (8.64 g, manufactured by Wako Pure Chemical Industries, Inc.) and iodomethane (2.49 mL, manufactured by Tokyo Chemical Industry Co.) were sequentially added at room temperature followed by stirring for 11 hours. Insoluble substances were removed from the reaction solution by filtration. Water (200 mL) was added to the filtrate, and the mixed solution was extracted with ethyl acetate. The extract solution was washed with saturated brine and was concentrated after drying over anhydrous magnesium sulfate to obtain the titled compound (3.26 g).

With sodium carbonate; In DMF (N,N-dimethyl-formamide); at 20℃; for 20h;

A mixture of 4.5 g (29 mmol) of <strong>[4565-31-5]5-formyl-2-thiophene carboxylic acid</strong> and 12.6 g (102 mmol, 3.5 eqiv. ) of Na2C03 in 50 mL of DMF was treated with 2.2 mL of iodomethane (35 mmol, 1.2 eqiv. ) at room temperature for 20 h. The mixture was quenched with H20 with some addition of sat. NH4Cl sol. 5-Formyl-thiophene-2-carboxylic acid methyl ester formed as a precipitate and was collected by filtration (quantitative yield), used directly for next step. A mixture of 170 mg (1 mmol) of <strong>[4565-31-5]5-formyl-thiophene-2-carboxylic acid</strong> methyl ester, 197 mg (lmmol) of tosylmethyl isocyanide and 138 mg (lmmol) of K2CO3 in MeOH was refluxed for 0.5 hr. The solvent was evaporated under reduced pressure. The resulting residue was poured into ice-water, and extracted with EtOAc. The extract was washed with saturated aquaous NH4Cl, water, brine and dried over MgS04. The organic solvent was evaporated under reduced pressure and the residue was purified by combiflash to yield 170 mg of 5-oxazol-5-yl-thiophene-2-carboxylic acid methyl ester. Yield 81percent. The above ester (170 mg) was dissolved in 9 mL of THF, 3 mL of MeOH and 3 mL of IN OH solution and stirred overnight. The organic solvent was removed. Acetic acid was added to pH-4-5 and a light yellow precipitate formed. The suspension was diluted with water and the precipitate collected by filtration to yield 105 mg of the title compound. Yield 66percent.

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28
[2]Journal of Medicinal Chemistry,2012,vol. 55,p. 5982 - 5986
[3]Patent: WO2008/124582,2008,A1 .Location in patent: Page/Page column 130
[4]Patent: US5047554,1991,A
[5]Patent: US2006/293343,2006,A1 .Location in patent: Page/Page column 89
[6]Journal of Medicinal Chemistry,2009,vol. 52,p. 2265 - 2279
[7]Patent: WO2005/79791,2005,A1 .Location in patent: Page/Page column 125-126
[8]Patent: WO2006/123639,2006,A1 .Location in patent: Page/Page column 135-136

6
[ 1001200-44-7 ]
[ 67808-64-4 ]

Reference： [1]Tetrahedron,2008,vol. 64,p. 688 - 695

7
[ 67808-64-4 ]
[ 2325-98-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

8
[ 67808-64-4 ]
[ 4192-32-9 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

9
[ 67808-64-4 ]
[ 125061-05-4 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

10
[ 67808-64-4 ]
[ 67808-34-8 ]

Yield	Reaction Conditions	Operation in experiment
	With phthalic anhydride; hydroxylamine hydrochloride; triethylamine; In acetonitrile; at 20 - 90℃; for 48h;	Reference Example 8 methyl 5-cyanothiophene-2-carboxylate Hydroxyamine hydrochloride (1.44 g, manufactured by Wako Pure Chemical Co.) was suspended in acetonitrile (80 mL), and triethylamine (2.88 mL, manufactured by Wako Pure Chemical Co.), an acetonitrile solution (100 mL) of the compound (2.93 g) obtained in Reference Example 7 and phthalic anhydride (2.82 g, manufactured by Aldrich Co.) were sequentially added at room temperature, and the solution was stirred at 90° C. for 48 hours in nitrogen atmosphere. After concentrating the reaction solution, ethyl acetate was added to the residue obtained, and the ethyl acetate solution was washed with saturated aqueous sodium hydrogen carbonate solution followed by concentration after drying over anhydrous magnesium sulfate. The residue obtained was purified by column chromatography (hexane/ethyl acetate=6/1) to obtain the titled compound (2.48 g)

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28
[2]Patent: US2006/293343,2006,A1 .Location in patent: Page/Page column 89-90
[3]Patent: WO2006/123639,2006,A1 .Location in patent: Page/Page column 136
[4]Journal of Medicinal Chemistry,2012,vol. 55,p. 5982 - 5986
[5]Patent: EP2533783,2015,B1

11
[ 67808-64-4 ]
[ 133380-41-3 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

12
[ 67808-64-4 ]
[ 133380-46-8 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

13
[ 67808-64-4 ]
[ 133380-52-6 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

14
[ 67808-64-4 ]
[ 133380-58-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1991,vol. 28,p. 17 - 28

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Technical Information

• Acyl Group Substitution • Barbier Coupling Reaction • Baylis-Hillman Reaction • Bouveault-Blanc Reduction • Bucherer-Bergs Reaction • Catalytic Hydrogenation • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Ester Cleavage • Fischer Indole Synthesis • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Julia-Kocienski Olefination • Knoevenagel Condensation • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions with Organometallic Reagents • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Ugi Reaction • Wittig Reaction • Wolff-Kishner Reduction

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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. 67808-64-4 ] {[proInfo.proName]}

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[ 67808-64-4 ] Synthesis Path-Downstream 1~14

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Aldehydes

Esters

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[ 67808-64-4 ]