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[ CAS No. 1091627-77-8 ] {[proInfo.proName]}

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Quality Control of [ 1091627-77-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 1091627-77-8 ]

Product Details of [ 1091627-77-8 ]

CAS No. :	1091627-77-8	MDL No. :	MFCD16619391
Formula :	C₁₉H₄₀N₂O₈	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYSRAUNKYCBBFY-UHFFFAOYSA-N
M.W :	424.53	Pubchem ID :	53401069
Synonyms :

Safety of [ 1091627-77-8 ]

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 [ 1091627-77-8 ]

* 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 [ 1091627-77-8 ]

[ 1091627-77-8 ] Synthesis Path-Downstream 1~38

1
[ 430430-57-2 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

2
[ 1292268-13-3 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

3
[ 1292268-14-4 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

4
[ 1292268-15-5 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

5
[ 1091627-77-8 ]
C₂₄H₄₆N₄O₈S [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

6
[ 1091627-77-8 ]
[ 1292268-23-5 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

7
[ 1091627-77-8 ]
C₁₆H₃₃BrN₂O₇ [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

8
[ 1091627-77-8 ]
[ 1292268-25-7 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

9
[ 1091627-77-8 ]
C₁₆H₃₃ClN₂O₇ [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

10
[ 1091627-77-8 ]
[ 1292268-42-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

11
[ 1091627-77-8 ]
C₁₈H₃₂N₂O₈ [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

12
[ 1091627-77-8 ]
[ 1292268-28-0 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

13
[ 55750-48-6 ]
[ 1091627-77-8 ]
[ 1292268-22-4 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

14
[ 1091627-77-8 ]
[ 120550-35-8 ]
[ 1292268-20-2 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

15
[ 1091627-77-8 ]
[ 79-04-9 ]
[ 1292268-39-3 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

16
[ 1091627-77-8 ]
[ 598-21-0 ]
[ 1292268-21-3 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

17
[ 6338-55-2 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

18
[ 24424-99-5 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

19
[ 86520-52-7 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

20
[ 77544-68-4 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

21
[ 139115-92-7 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

22
[ 112-27-6 ]
[ 1091627-77-8 ]

Reference： [1]European Journal of Organic Chemistry,2011,p. 1641 - 1644

23
[ 24424-99-5 ]
[ 76927-70-3 ]
[ 1091627-77-8 ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 3145 - 3155

24
[ 1091627-77-8 ]
[ 1292268-15-5 ]

Reference： [1]Journal of the American Chemical Society,2014,vol. 136,p. 3145 - 3155

25
[ 1091627-77-8 ]
(1R,2S,4S,5S,6R)-5,6-dihydroxy-N-(1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)bicyclo [2.2.1]heptane-2-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

26
[ 1091627-77-8 ]
(1S,2S,4S)-N-(1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

27
[ 1091627-77-8 ]
N-(1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

28
[ 1091627-77-8 ]
N-(1-(4-fluorophenyl)-1-oxo-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

29
[ 1091627-77-8 ]
(3-((1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)carbamoyl)phenyl)boronic acid [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

30
[ 1091627-77-8 ]
N-(20-amino-3,6,9,12,15,18-hexaoxaicosyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

31
[ 1091627-77-8 ]
(2-methyl-4-((1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)carbamoyl)phenyl)boronic acid [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

32
[ 1091627-77-8 ]
N-(1-(4-(hydroxydimethylsilyl)phenyl)-1-oxo-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

33
[ 1091627-77-8 ]
1-hydroxy-N-(1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)-1,3-dihydrobenzo[c][1,2] oxaborole-5-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

34
[ 1091627-77-8 ]
1-hydroxy-3,3-dimethyl-N-(1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)-1,3-dihydrobenzo[c][1,2]oxaborole-5-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

35
[ 714962-05-7 ]
[ 1091627-77-8 ]
tert-butyl (1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)carbamate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98%	With N-ethyl-N,N-diisopropylamine; HATU; In dichloromethane; at 20℃; for 1h;	j00721j A solution of 3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzoicacid (884 mg, 2.35 mmol) in DCM (10 mL) was charged with HATU (1.3 g, 3.48 mmol),DIPEA (0.8 mL, 4.70 mmol) and tert-butyl (20-amino-3 ,6,9, 12,15,1 8-hexaoxaicosyl)carbamate (1 g, 2.35 mmol) and stirred at room temperature for 1 h. The reaction mixture was dilutedwith DCM (60 mL), washed with water (30 mL) and dried over anhydrous Na2SO4, filtered and concentrated in vacuo resulting in a crude compound which was purified by chromatographyon silica gel, eluting with 2-4% methanol in DCMto give 1.80 g, 98% yield of the titlecompound as a colorless oil. ?H NMR (400 MHz, DMSO-d6): oe = 9.96 (s, 1H), 8.67 - 8.80 (m,2H), 8.54 (t, J= 1.8 Hz, 1H), 8.20 (d, J= 7.9 Hz, 1H), 7.99 (d, J= 7.7 Hz, 1H), 7.81 -7.89 (m,2H), 7.63 (t, J= 7.7 Hz, 1H), 7.31 - 7.40 (m, 3H), 6.76 (t, J= 5.6 Hz, 1H), 3.42 - 3.60 (m,24H), 3.36 - 3.40 (m, 2H), 3.04 (q, J= 6.0 Hz, 2 H), 1.37 (s, 9H).
		j00273j A solution of 3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzoicacid (329 mg, 0.877 mmol) in DCM (5 mL) was charged with HATU (400 mg, 1.05 mmol) andtert-butyl (20-amino-3 ,6,9, 12,15,1 8-hexaoxaicosyl)carbamate (409 mg, 0.965 mmol) and stirred at room temperature for 10 mm. This solution was charged with DIPEA (226 mg, 1.75 mmol) and stirred at room temperature for 5 h. The reaction mixture was diluted with water (10 mL) and extracted with DCM (3 X 15 mL). The combined organic layers were dried overanhydrous Na2504, filtered and concentrated in vacuo resulting in a crude compound 600 mg as colorless liquid. The crude compound was used in the next step without further purification. MS (ES): m/z = 782.30, 783.30 [M+H] LCMS: tR = 3.32 mm.

Reference： [1]Patent: WO2015/106292,2015,A1 .Location in patent: Paragraph 00717; 00720; 00721
[2]Patent: WO2015/106292,2015,A1 .Location in patent: Paragraph 00220; 00272; 00273

36
[ 1091627-77-8 ]
5,6-dihydroxy-N-(1-oxo-1-(3-(6-((4-(trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)phenyl)-5,8,11,14,17,20-hexaoxa-2-azadocosan-22-yl)bicyclo[2.2.1]heptane-2-carboxamide [ No CAS ]

Reference： [1]Patent: WO2015/106292,2015,A1

37
[ 1091627-77-8 ]
[ 59-05-2 ]
[ CAS Unavailable ]

Yield	Reaction Conditions	Operation in experiment
67%	Stage #1: N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid With triethylamine In N,N-dimethyl-formamide at -5℃; for 0.166667h; Inert atmosphere; Stage #2: With O-(N-succinimidyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate In N,N-dimethyl-formamide for 3h; Stage #3: tert-butyl (20-amino-3,6,9,12,15,18-hexaoxaicosyl)carbamate In N,N-dimethyl-formamide for 5h;	1.1 Synthesis of compound 2 Under N2 protection, weigh MTX (227mg, 0.5mmol, purchased from Bailingwei Technology) into a 50mL single-neck eggplant-shaped flask, add TEA (101.2mg, 1mmol) and 3mL DMF, and stir at -5°C for 10min.Weigh TSTU (113.5mg, 0.55mmol), dissolve in 1mL DMF, add dropwise to the above reaction solution, and stir for 3h.Compound 1 (212 mg, 0.5 mmol) was weighed, dissolved in 2 mL DMF, added dropwise to the above reaction solution, and stirred for 5 hours.After the reaction, the reaction solution was diluted with 3 mL of water, and separated by preparative HPLC. The preparation solution was lyophilized to obtain 288.1 mg of yellow oily compound 2, with a yield of 67%

Reference： [1]Current Patent Assignee: RONGCHANG BIOLOGICAL PHARMACEUTICAL YANTAI - CN111643676, 2020, A Location in patent: Paragraph 0031; 0032

38
[ 1755-15-3 ]
[ 1091627-77-8 ]
C₂₉H₅₂N₂O₁₀ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
77.3%	With TEA In ethanol at 90℃; for 16h;	1 A mixture of compound 1a (1 g, 5.49 mmol, 1 eq), compound 1 (1.50 g, 3.53 mmol, 0.6 eq), TEA (1.11 g, 10.98 mmol, 1.53 mL, 2 eq) in EtOH (20 mL) was stirred at 90 °C for 16 hr. The solvent was removed under reduced pressure. The residue was diluted with DCM (100 mL), washed with 1 M HCl (20 mL), dried over anhydrous Na2SO4, concentrated under reduced pressure to get compound 2 (2.5 g, 4.25 mmol, 77.3% yield) as a brown oil.

Reference： [1]Current Patent Assignee: KLEO PHARMACEUTICALS - WO2021/3050, 2021, A2 Location in patent: Paragraph 00685; 00686

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Ghs Precautionary Statements

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Code	Phrase
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Code	Phrase
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P322
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P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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H200	Unstable explosive
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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