[ CAS No. 75416-50-1 ] {[proInfo.proName]}

Name: 75416-50-1|8-Chloro-1,2,3,4-tetrahydroisoquinoline|95%
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SKU: A699703
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Quality Control of [ 75416-50-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 75416-50-1 ]

SDS Specification

Alternatived Products of [ 75416-50-1 ]

Product Details of [ 75416-50-1 ]

CAS No. :	75416-50-1	MDL No. :	MFCD08437643
Formula :	C₉H₁₀ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQSAGIBNZOOQQL-UHFFFAOYSA-N
M.W :	167.64	Pubchem ID :	12595071
Synonyms :

Calculated chemistry of [ 75416-50-1 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.79
TPSA :	12.03 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.08
Consensus Log Po/w :	2.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.516 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.49 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0217 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Safety of [ 75416-50-1 ]

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

Application In Synthesis of [ 75416-50-1 ]

* 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 [ 75416-50-1 ]
Downstream synthetic route of [ 75416-50-1 ]

[ 75416-50-1 ] Synthesis Path-Upstream 1~15

1
[ 956003-79-5 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 11, p. 2181 - 2190

2
[ 119-65-3 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 11, p. 2181 - 2190

3
[ 34784-04-8 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 11, p. 2181 - 2190

4
[ 64834-58-8 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

5
[ 89-98-5 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

6
[ 71006-02-5 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

7
[ 34784-07-1 ]
[ 75416-50-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1980, vol. 23, # 5, p. 506 - 511

8
[ 956003-79-5 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 11, p. 2181 - 2190

9
[ 64834-58-8 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

10
[ 62882-12-6 ]
[ 75416-50-1 ]

Reference： [1] Journal of Medicinal Chemistry, 1980, vol. 23, # 5, p. 506 - 511

11
[ 75416-45-4 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron Letters, 1980, vol. 21, p. 1393 - 1396
[2] Tetrahedron Letters, 1980, vol. 21, p. 1393 - 1396

12
[ 89-98-5 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

13
[ 119-65-3 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 11, p. 2181 - 2190

14
[ 34784-04-8 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Reference： [1] Synthesis (Germany), 2018, vol. 50, # 11, p. 2181 - 2190

15
[ 71006-02-5 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1] Tetrahedron, 2018, vol. 74, # 49, p. 7009 - 7017

[ 75416-50-1 ] Synthesis Path-Downstream 1~22

1
[ 34784-07-1 ]
[ 75416-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 506 - 511

2
[ 75416-50-1 ]
[ 13338-49-3 ]
[ 123593-87-3 ]

Reference： [1]Journal of Medicinal Chemistry,1990,vol. 33,p. 596 - 600

3
[ 75416-50-1 ]
C₁₈H₁₉Cl₂N₃O₄S₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 1235 - 1240

4
[ 75416-45-4 ]
[ 75416-50-1 ]

Reference： [1]Tetrahedron Letters,1980,vol. 21,p. 1393 - 1396
[2]Tetrahedron Letters,1980,vol. 21,p. 1393 - 1396

5
[ 75416-50-1 ]
[ 219963-60-7 ]
2,2,2-trichloro-1-{4-[5-(8-chloro-3,4-dihydro-1<i>H</i>-isoquinoline-2-sulfonyl)-2-methoxy-phenyl]-piperazin-1-yl}-ethanone [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2001,vol. 11,p. 55 - 58

6
[ 1120-87-2 ]
[ 75416-50-1 ]
8-Chloro-2-pyridin-4-yl-1,2,3,4-tetrahydro-isoquinoline [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 1759 - 1762

7
[ 89-98-5 ]
fermenting yeast [ No CAS ]
[ 75416-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 506 - 511

8
[ 62882-12-6 ]
[ 75416-50-1 ]

Reference： [1]Journal of Medicinal Chemistry,1980,vol. 23,p. 506 - 511

9
[ 454-89-7 ]
[ 75416-50-1 ]
[ 1207968-95-3 ]

Yield	Reaction Conditions	Operation in experiment
74%		A mixture of <strong>[75416-50-1]8-chloro-1,2,3,4-tetrahydroisoquinoline</strong> (4.5 g, 22.0 mmol), 3-trifluoromethylbenzaldehyde (3.25 mL, 24.3 mmol), sodium acetate (1.81 g, 22.0 mmol), and acetic acid (0.63 mL, 11.0 mmol) in ethanol was stirred for 1 hour. Sodium triacetoxyborohydride (5.60 g, 26.5 mmol) was added a little at a time over a period of 30 min, and the mixture was then stirred for 15 hours. The reaction solution was diluted with saturated aqueous sodium bicarbonate and extracted with ethyl acetate. The extract was washed with water and dried over anhydrous magnesium sulfate, and the solvent was then distilled off at reduced pressure. The residue was purified by silica gel column chromatography (hexane-ethyl acetate=10:1), the resulting oily substance was dissolved in isopropyl alcohol (30 mL), and 4 N hydrogen chloride/ethyl acetate (5 mL) was added. The precipitated crystals were filtered off to give 5.89 g of the titled compound (yield 74%). Melting point: 217-218 C.1H-NMR (DMSO-d6) delta: 3.00-3.40 (4H, m), 4.20-4.40 (2H, m), 4.50-4.80 (2H, m), 7.25 (1H, d, J=7.5 Hz), 7.32 (1H, d, J=7.2 Hz), 7.38 (1H, t, J=7.2 Hz), 7.74 (1H, t, J=7.5 Hz), 7.80-7.90 (1H, m), 7.90-8.00 (1H, m), 8.10 (1H, s), 11.24 (1H, br s).

Reference： [1]Patent: US2010/41891,2010,A1 .Location in patent: Page/Page column 42

10
[ 4025-64-3 ]
[ 75416-50-1 ]
[ 1394241-72-5 ]

Reference： [1]Journal of Medicinal Chemistry,2012,vol. 55,p. 7746 - 7758

11
[ 1037160-88-5 ]
[ 75416-50-1 ]
2-(4-(8-chloro-3,4-dihydroisoquinolin-2(1H)-yl)butyl)benzo[d]thiazole hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45%		General procedure: A mixture of alkylating agent (1equiv), appropriate amine (1.1equiv) K2CO3 (1.1equiv), and KI (catalytic) in DME or CH3CN (50mL) was placed in a round bottomed flask with a stirrer was heated to reflux on a heating plate for 24-28 h. The reaction was monitored by TLC for product formation. After reaction was complete, the resulting crude mixture was directly purified on silica gel by flash chromatography (gradient up to 70% EtOAc in hexanes) to afford the final compounds. The free base where necessary, was converted to the HCl or HBr salt and crystallized out of a mixture of MeOH-Et2O.

Reference： [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 5730 - 5740

12
5-chloro-2-(4-chlorobutyl)benzo[d]thiazole [ No CAS ]
[ 75416-50-1 ]
5-chloro-2-(4-(8-chloro-3,4-dihydroisoquinolin-2(1H)-yl)butyl)benzo[d]thiazole hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
73%		General procedure: A mixture of alkylating agent (1equiv), appropriate amine (1.1equiv) K2CO3 (1.1equiv), and KI (catalytic) in DME or CH3CN (50mL) was placed in a round bottomed flask with a stirrer was heated to reflux on a heating plate for 24-28 h. The reaction was monitored by TLC for product formation. After reaction was complete, the resulting crude mixture was directly purified on silica gel by flash chromatography (gradient up to 70% EtOAc in hexanes) to afford the final compounds. The free base where necessary, was converted to the HCl or HBr salt and crystallized out of a mixture of MeOH-Et2O.

Reference： [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 5730 - 5740

13
[ 119-65-3 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Reference： [1]Synthesis,2018,vol. 50,p. 2181 - 2190

14
[ 34784-04-8 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Reference： [1]Synthesis,2018,vol. 50,p. 2181 - 2190

15
[ 956003-79-5 ]
[ 34784-07-1 ]
[ 91-21-4 ]
[ 75416-50-1 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tetrahydroborate; palladium 10% on activated carbon; In 2-methyltetrahydrofuran; methanol; at 25℃;Inert atmosphere;	A one-necked glass flask was charged with 12 (1.20 g, 4.95 mmol, 1.0equiv), 2-methyltetrahydrofuran (10 mL), and MeOH (10 mL), andthen N 2 gas was bubbled through the mixture. Under an inert atmo-sphere, 10% Pd/C (530 mg, 0.5 mmol, 0.1 equiv) was added followed by careful addition of NaBH 4 (206 mg, 5.45 mmol, 1.1 equiv). The flaskwas closed by a gas bubbler filled with silicon oil. The mixture wasstirred for 70 min at 25 C (longer reaction times resulted in an exten-sive formation of over-reduced products such as 1,2,3,4-tetrahy-droisoquinoline and 8-chloro-1,2,3,4-tetrahydroisoquinoline), andthen quenched with glacial AcOH (500 muL, 8.74 mmol, 1.75 equiv).The mixture was then stirred for another 10 min, followed by filtra-tion through Celite. The cake was washed with MeOH and CH 2 Cl 2 . Thefiltrate was evaporated and the residue was purified by flash chroma-tography (silica gel, hexane-EtOAc, 93:7), which afforded off-whitecrystals.Yield: 360 mg (44%); mp 50-55 C.IR (ATR): 1620, 1553, 1429, 1379, 1300, 1204, 1038, 970, 827, 748,686, 634, 534 cm -1 .1 H NMR (400 MHz, CDCl 3 ): delta = 9.66 (s, 1 H), 8.60 (d, J = 5.7 Hz, 1 H),7.73 (d, J = 7.9 Hz, 1 H), 7.69-7.56 (m, 3 H).13 C NMR (100 MHz, CDCl 3 ): delta = 149.4, 143.8, 137.1, 132.5, 130.3,127.5, 125.6, 125.7, 120.1.

Reference： [1]Synthesis,2018,vol. 50,p. 2181 - 2190

16
[ 57772-50-6 ]
[ 75416-50-1 ]
C₁₇H₁₃ClN₂O [ No CAS ]

Reference： [1]ACS Catalysis,2018,vol. 8,p. 5869 - 5874

17
[ 64834-58-8 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Yield	Reaction Conditions	Operation in experiment
	With aluminum (III) chloride; ammonium chloride; at 185℃; for 23h;	To the mixture of 20 (10.00?g, 45.05?mmol) and ammonium chloride (1.76?g, 32.9?mmol), aluminum chloride (11.60?g, 87.02?mmol) was added at 185?C. After 40?min and 70?min, further portions of aluminum chloride (5.80?g, 43.5?mmol and 11.60?g, 87.02?mmol) were added and the mixture was stirred for further 23?h?at the same temperature. It was poured into a slurry of ice and 3?M HCl solution under strong agitation. The resulting solution was basified (pH 14) with 40% NaOH and extracted with diethyl ether (300?mL and 2?*?150?mL). The organic layer was dried (MgSO4), and evaporated resulting in an oily residue (7.07?g, 94%) containing the two isomers 19 and 27 in a ratio of 9: 1 as determined by GC-MS. It was dissolved in isopropyl alcohol (50?mL) and a solution of hydrochloric acid gas in isopropyl alcohol was added dropwise. The precipitate was filtered off. The residue was recrystallized twice from isopropyl alcohol to afford the title compound (2.32?g, 25%)

Reference： [1]Tetrahedron,2018,vol. 74,p. 7009 - 7017

18
[ 89-98-5 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1]Tetrahedron,2018,vol. 74,p. 7009 - 7017

19
[ 71006-02-5 ]
[ 82771-60-6 ]
[ 75416-50-1 ]

Reference： [1]Tetrahedron,2018,vol. 74,p. 7009 - 7017

20
[ 75416-50-1 ]
[ 215790-29-7 ]
C₂₂H₃₃ClN₂O₂ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 4755 - 4771

21
[ 75416-50-1 ]
[ 96-34-4 ]
C₁₂H₁₄ClNO₂ [ No CAS ]

Reference： [1]Chemical Communications,2019,vol. 55,p. 8398 - 8401

22
[ 75416-50-1 ]
methyl 1-chloro-10-methyl-9,11-dioxo-5,9,10,11-tetrahydro-6H-pyrrolo[3',4':3,4]pyrrolo[2,1-a]isoquinoline-8-carboxylate [ No CAS ]

Reference： [1]Chemical Communications,2019,vol. 55,p. 8398 - 8401

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Ghs Precautionary Statements

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Code	Phrase
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P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P378
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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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. 75416-50-1 ] {[proInfo.proName]}

Quality Control of [ 75416-50-1 ]

Related Doc. of [ 75416-50-1 ]

Product Details of [ 75416-50-1 ]

Calculated chemistry of [ 75416-50-1 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 75416-50-1 ]

Application In Synthesis of [ 75416-50-1 ]

[ 75416-50-1 ] Synthesis Path-Upstream 1~15

[ 75416-50-1 ] Synthesis Path-Downstream 1~22

Related Functional Groups of [ 75416-50-1 ]

Chlorides

Related Parent Nucleus of [ 75416-50-1 ]

Tetrahydroisoquinolines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 75416-50-1 ]

Related Parent Nucleus of
[ 75416-50-1 ]