[ CAS No. 27913-96-8 ] {[proInfo.proName]}

Name: 27913-96-8|4-(1,1-Dioxidothiomorpholino)benzaldehyde|98%
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SKU: A272729
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3d Animation Molecule Structure of 27913-96-8

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Quality Control of [ 27913-96-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 27913-96-8 ]

SDS Specification

Alternatived Products of [ 27913-96-8 ]

Product Details of [ 27913-96-8 ]

CAS No. :	27913-96-8	MDL No. :	MFCD08276340
Formula :	C₁₁H₁₃NO₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCYZHXMHEACSIN-UHFFFAOYSA-N
M.W :	239.29	Pubchem ID :	43581615
Synonyms :

Calculated chemistry of [ 27913-96-8 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.44
TPSA :	62.83 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	3.12 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	6.66 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.453 mg/ml ; 0.00189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Safety of [ 27913-96-8 ]

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 [ 27913-96-8 ]

* 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.

Downstream synthetic route of [ 27913-96-8 ]

[ 27913-96-8 ] Synthesis Path-Downstream 1~21

1
[ 17688-68-5 ]
[ 33513-42-7 ]
[ 27913-96-8 ]

Yield	Reaction Conditions	Operation in experiment
		To a clean, dry 500 mL flask equipped with a heating mantle and addition funnel were added 200 mL of DMF and 50.7 g of N-phenylthiomorpholine-S,S-dioxide (0.2 mol, available from Eastman Chemical Company). The reaction vessel was purged with nitrogen and 20.5 mL of phosphorus oxychloride (0.2 mol) were added at such a rate to keep the temperature from exceeding 35 C. The reaction vessel was heated to 80-90 C. and stirred for about 4 h. The reaction mixture was allowed to cool to room temperature and poured into a mechanically stirred ice water mixture (1 L) containing 100 mL of concentrated ammonium hydroxide. A white precipitate formed that was collected by suction filtration and washed with water. The cake was allowed to dry on the filter overnight to give 54.4 g of product.
	With trichlorophosphate; for 4h;Heating;	To a mixture of compound 22_1 (500 mg, 1.11 mmol, 1 eq) in AcOH (6.00 mL) was added methylhydrazine (100 mg, 2.17 mmol, 114 mL, 1.96 eq). The mixture was stirred at 85 C for 8 hours. LCMS showed compound 22_1 was consumed and a main peak with the desired mass was detected. The crude was purified by preparative HPLC (column Waters Xbridge 150 x 50 mm,10 mm; mobile phase (0.05% NH4OH) A - water, B - ACN; gradient 8-38% B, 11.5 min) and adjusted pH to 7-8 with saturated NaHCO3aqueous solution. The mixture was extracted with DCM (30 mL x 3). The combined organic layer was washed with brine, dried over Na2SO4, filtered, and concentrated under vacuum to give Cpd 22 (6.00 mg, 15.2 mmol, 1.38% yield, 98.9% purity) as off-white solid. LCMS: product RT = 0.798 min, m/z = 390.1 (M+1)+.HPLC: product RT = 2.004 min.1H NMR: 400 MHz, DMSO-d6: d = 12.41 (br s, 1H), 8.92 (s, 1H), 8.17 (d, J = 4.4 Hz, 1H), 7.68 (br d, J = 2.0 Hz, 1H), 7.54 (d, J = 8.8 Hz, 0.5H), 7.49 - 7.33 (m, 1H), 7.27 (br d, J = 8.8 Hz, 0.5H), 6.82 - 6.67 (m, 2H), 6.54 (s, 1H), 6.26 (br d, J = 7.2 Hz, 1H), 3.85 (s, 3H), 3.64 (s, 3H), 2.09 (s, 3H).

Reference： [1]Patent: US2006/115516,2006,A1 .Location in patent: Page/Page column 25
[2]Patent: WO2021/9068,2021,A1 .Location in patent: Page/Page column 210

2
[ 888490-96-8 ]
[ 27913-96-8 ]
C₁₇H₂₁N₃O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; for 3h;Heating / reflux;	To a 500 mL round-bottomed flask equipped with a mechanical stirrer, reflux condenser and heating mantle were added methanol (100 mL), 9.0 g of product from Example 105 (37.5 mmols) and 5.7 g of product from Example 108 (40.0 mols). The mixture was heated to reflux and stirred for 3 h then allowed to cool to about 10 C. using an ice-water bath to crystallize the compound. The crystals were collected by suction filtration, washed with cold water and allowed to dry on the filter overnight to give 8.72 g of light yellow compound. The identity of the product was determined to be the target compound by HPLC-MS and the purity was estimated to be about 88%. The compound exhibited a wavelength of maximum absorption (λmax) at 370.88 nm and a molar absorptivity (ε) of 24,600 as determined by Ultraviolet-Visible light spectroscopy (UV-Vis) in DMF solvent.

Reference： [1]Patent: US2006/115516,2006,A1 .Location in patent: Page/Page column 26

3
[ 27913-96-8 ]
[ 15029-40-0 ]
C₁₆H₁₉N₃O₄S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In methanol; for 3h;Heating / reflux;	To a 500 mL round-bottomed flask equipped with a mechanical stirrer, reflux condenser and heating mantle were added methanol (175 mL), 18.0 g of product from Example 105 (75.0 mmols) and 10.4 g of product from Example 104 (80.0 mmols). The mixture was heated to reflux and stirred for 3 h then allowed to cool to room temperature, at which time a precipitate formed. The precipitate was collected by suction filtration, washed with cold methanol and allowed to dry on the filter overnight to give 19.75 g of light yellow compound.

Reference： [1]Patent: US2006/115516,2006,A1 .Location in patent: Page/Page column 25

4
[ 27913-96-8 ]
[ 942947-92-4 ]
[ 942950-88-1 ]

Yield	Reaction Conditions	Operation in experiment
13%	With sodium dithionite; In ethanol; water; N,N-dimethyl-formamide; at 85℃; for 24h;	To a mixture of 2-(4-(2-amino-5-chloro-3-nitropyridin-4-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide (0.050 g, 0.13 mmol, 1 eq), EtOH (2.2 mL) and DMF (0.29 mL), 4-(1,1-dioxothiomorpholino)benzaldehyde (0.033 g, 0.14 mmol, 1.1 eq) was added followed by a freshly prepared aqueous solution of Na2S2O4 (1M; 0.38 mL, 0.38 mmol). The reaction mixture was heated at 85 C. for 24 h, then allowed to cool to room temperature and diluted with DCM and a few drops of aqueous NH3 until complete dissolution was observed. This solution was deposited on two preparative silica TLC plates and eluted with DCM/MeOH (v/v, 92:8) and washed with DCM/MeOH (1 mL, 1/1) to give the title compound as a pale yellow solid (0.010 g, 13%); 1H-NMR (500 Mz, DMSO-d6): 2.72-2.83 (m, 4H, piperazine N(CH2)2), 3.08-3.17 (m, 4H, piperazine N(CH2)2), 3.40 (s, 2H, NCH2CO), 3.66-3.77 (m, 4H, dithioxomorpholino SO2(CH2)2), 3.85-3.95 (m, 4H, dithioxomorpholino SO2(CH2)2), 7.17 (d, J=8.5 Hz, 2H, ArH C6H4), 7.23 (d, J=3.5 Hz, 1H) and 7.49 (d, J=3.5 Hz, 1H) (thiazole H-4, H-5), 8.08 (s, 1H, imidazo[4,5-b]pyridine 5-H), 8.12 (d, J=8.5 Hz, 1H, ArH, C6H4), 11.88 (br s, 1H, NHCO), 13.31 (br s, 1H, imidazo[4,5-b]pyridine N-H); LC (Method B)-MS (ESI, m/z) 2.47 min-541/543 [(M+H)+, Cl isotopic pattern].

Reference： [1]Patent: US2009/247507,2009,A1 .Location in patent: Page/Page column 102; 103

5
[ 67-56-1 ]
[ 27913-96-8 ]
[ 75-25-2 ]
C₁₃H₁₇NO₅S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5595 - 5599

6
[ 27913-96-8 ]
C₁₄H₁₉NO₅S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5595 - 5599

7
[ 27913-96-8 ]
C₁₃H₁₉N₃O₄S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5595 - 5599

8
[ 27913-96-8 ]
[ 1207549-71-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 5595 - 5599

9
[ 27913-96-8 ]
[ 40052-13-9 ]
[ 1130832-65-3 ]
[ 934-22-5 ]
C₃₂H₄₁N₅O₉S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: A solution of 1H-benzo[d]imidazol-5-amine (1 eq.) and the respective aldehyde (1 eq.) in dry methanol (1-3 ml per mmol) was stirred at room temperature for 3 hours. After addition of mono-tert-Butyl malonate (1 eq.) and 1-isocyano-2-methylpropan-2-yl methyl carbonate (1 eq.) stirring was continued for 48 hours. The solvent was evaporated and the residue was purified by flash chromatography on silica gel using a CHCl3/MeOH gradient.

Reference： [1]Patent: EP2686313,2016,B1 .Location in patent: Paragraph 0232-234

10
[ 27913-96-8 ]
1-(1H-benzo[d]imidazol-5-yl)-5-(4-(1,1-dioxo-4-thiomorpholin-4-yl)phenyl)pyrrolidine-2,4-dione [ No CAS ]

Reference： [1]Patent: EP2686313,2016,B1

11
[ 27913-96-8 ]
1-(1H-benzo[d]imidazol-5-yl)-5-(4-(1,1-dioxo-4-thiomorpholin-4-yl)phenyl)-4-methoxy-1H-pyrrol-2(5H)-one [ No CAS ]

Reference： [1]Patent: EP2686313,2016,B1

12
[ 27913-96-8 ]
C₂₆H₂₈N₄O₆S [ No CAS ]

Reference： [1]Patent: EP2686313,2016,B1

13
[ 27913-96-8 ]
[ 7795-51-9 ]
4-(4-((1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)thiomorpholine 1,1-dioxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	at 80℃; for 16h;Sealed tube;	[1358] 4-(4-((1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)thiomorpholine 1,1-dioxide : To a solution of (S)-1-(1H-indol-3-yl)propan-2-amine (0.07 g, 0.4 mmol, 1.0 eq.) in HFIP (3.0 mL) was added <strong>[27913-96-8]4-(1,1-dioxidothiomorpholino)benzaldehyde</strong> (0.096 g, 0.40 mmol, 1.0 eq.). The mixture was stirred at 80C. for 16 h in a sealed tube. TLC (5% MeOH in DCM) showed the reaction was completed. The reaction was cooled to room temperature and was concentrated under reduced pressure to get the crude. The crude product was purified by flash column chromatography using 2-3% MeOH in DCM as an eluent to give 4-(4-((1S,3S)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)thiomorpholine 1,1-dioxide. LC-MS (m/z)=396.0[M+H]+

Reference： [1]Patent: US2019/263802,2019,A1 .Location in patent: Paragraph 1358

14
[ 39093-93-1 ]
[ 459-57-4 ]
[ 27913-96-8 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; at 100℃; for 16h;Inert atmosphere;	[1357] 4-(1,1-dioxidothiomorpholino)benzaldehyde : To a solution of 4-fluorobenzaldehyde (0.4 g, 3.22 mmol, 1.0 eq.) and thiomorpholine 1,1-dioxide (0.65 g, 4.83 mmol, 1.5 eq.) in water (20.0 mL) was added K2CO3 (0.67 g, 4.83 mmol, 1.5 eq.). The mixture was stirred at 100C. for 16 h under N2 atmosphere. TLC (30% EtOAc in hexane) showed the reaction was completed. The reaction was cooled to room temperature and was extracted with EtOAc (2100 mL). The organic layer was dried over anhydrous Na2SO4, concentrated under reduced pressure to get the crude. The crude product was purified by flash column chromatography using 25-30% EtOAc in hexane as an eluent to give 4-(1,1-dioxidothiomorpholino)benzaldehyde. LC-MS (m/z)=240.1[M+H]+. 1H NMR (400 MHz, DMSO-d6) δ ppm 3.12 (s, 4H), 3.95 (s, 4H), 7.14 (d, J=8.8 Hz, 2H), 7.74 (d, J=8.8 Hz, 2H), 9.74 (s, 1H).

Reference： [1]Patent: US2019/263802,2019,A1 .Location in patent: Paragraph 1357

15
[ 27913-96-8 ]
2-chloro-1-((1S,3S)-1-(4-(1,1-dioxidothiomorpholino)phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl)ethan-1-one [ No CAS ]

Reference： [1]Patent: US2019/263802,2019,A1

16
[ 27913-96-8 ]
[ 934-22-5 ]
[ 615-79-2 ]
C₂₃H₂₂N₄O₅S [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With acetic acid; at 120℃;	To a solution of compound 23 (0.60 g, 2.51 mmol, 1.00 eq) in AcOH (10.0 mL) was added compound 1A (594 mg, 3.76 mmol, 531 mL, 1.50 eq) and compound 1B (500 mg, 3.76 mmol, 1.50 eq). The mixture was stirred at 120 C for 12 hours. LCMS showed compound 23 was consumed and a main peak with the desired mass was detected. The mixture was concentrated under vacuum to give the crude product which was purified by reversed-phase C18 column chromatography (0.1% formic acid, 0-25% MeCN in water) to give compound 23_1 (0.10 g, 90.7 mmol, 3.62% yield, 42.3% purity) as a brown solid. LCMS: product RT = 0.858 min, m/z = 467.0 (M+1)+.

Reference： [1]Patent: WO2021/9068,2021,A1 .Location in patent: Page/Page column 211

17
[ 27913-96-8 ]
C₂₄H₂₄N₆O₃S [ No CAS ]

Reference： [1]Patent: WO2021/9068,2021,A1

18
[ 27913-96-8 ]
phenyl BODIPY [ No CAS ]
C₄₁H₄₁BF₂N₄O₄S₂ [ No CAS ]
C₃₀H₃₀BF₂N₃O₂S [ No CAS ]

Reference： [1]Chemical Communications,2021,vol. 57,p. 9744 - 9747

19
[ 27913-96-8 ]
C₄₂H₄₄BF₂N₅O₂S [ No CAS ]

Reference： [1]Chemical Communications,2021,vol. 57,p. 9744 - 9747

20
[ 27913-96-8 ]
C₄₃H₄₇BF₂N₅O₂S⁽¹⁺⁾*I^(1-) [ No CAS ]

Reference： [1]Chemical Communications,2021,vol. 57,p. 9744 - 9747

21
[ 27913-96-8 ]
[ 1134484-25-5 ]
C₄₀H₄₀BF₂N₅O₄S₂ [ No CAS ]

Reference： [1]Chemical Communications,2021,vol. 57,p. 9744 - 9747

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Ghs Precautionary Statements

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Code	Phrase
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Code	Phrase
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P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
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.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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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
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. 27913-96-8 ] {[proInfo.proName]}

Quality Control of [ 27913-96-8 ]

Related Doc. of [ 27913-96-8 ]

Product Details of [ 27913-96-8 ]

Calculated chemistry of [ 27913-96-8 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 27913-96-8 ]

Application In Synthesis of [ 27913-96-8 ]

[ 27913-96-8 ] Synthesis Path-Downstream 1~21

Related Functional Groups of [ 27913-96-8 ]

Aryls

Aldehydes

Sulfones

Related Parent Nucleus of [ 27913-96-8 ]

Thiomorpholines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 27913-96-8 ]

Related Parent Nucleus of
[ 27913-96-8 ]