[ CAS No. 91599-74-5 ] {[proInfo.proName]}

Name: 91599-74-5|(R)-rel-3-((R)-1-Benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride|98%
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SKU: A214046
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Quality Control of [ 91599-74-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 91599-74-5 ]

SDS Specification

Alternatived Products of [ 91599-74-5 ]

Product Details of [ 91599-74-5 ]

CAS No. :	91599-74-5	MDL No. :	MFCD06407650
Formula :	C₂₈H₃₂ClN₃O₆	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KILKDKRQBYMKQX-MIPPOABVSA-N
M.W :	542.02	Pubchem ID :	656667
Synonyms :	KW-3049;Benidipine (hydrochloride);(±)-Benidipine;Benidipine hydrochloride	Chemical Name :	(R)-rel-3-((R)-1-Benzylpiperidin-3-yl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate hydrochloride

Calculated chemistry of [ 91599-74-5 ]

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	154.71
TPSA :	113.69 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.25
Solubility :	0.000306 mg/ml ; 0.000000564 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.55
Solubility :	0.0000152 mg/ml ; 0.000000028 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.000109 mg/ml ; 0.000000201 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.07

Safety of [ 91599-74-5 ]

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

Application In Synthesis of [ 91599-74-5 ]

* 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 [ 91599-74-5 ]
Downstream synthetic route of [ 91599-74-5 ]

[ 91599-74-5 ] Synthesis Path-Upstream 1~3

1
[ 14813-01-5 ]
[ 74936-72-4 ]
[ 91599-74-5 ]

Yield	Reaction Conditions	Operation in experiment
36.2%	Stage #1: With thionyl chloride In dichloromethane for 1 h; Sonographic reaction; Cooling with ice Stage #2: for 2.5 h; Cooling with ice; Sonographic reaction	Under ultrasound, 10 g of dihydropyridine main ring , i.e.,[2,6-dimethyl -4-(3-nitrophenyl)-l ,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester] was placed into 200 mL reaction flask, and 14 mL Ν,Ν-dimethylformamide (DMF) and 56 mL dichloromethane was added. To the resultant homogeneous suspension was added 2.4 mL of thionyl chloride under ice-bath, then the mixture was stirred for 1 hour to obtain a clear solution.Then, 6.3 g of pyridine (alcohol) side chain, i.e., [l-benzyl-3 -hydroxypiperidine] was added and stirred for 2.5 hours under ice-bath.The reaction solution was washed with 40 mL water (^x 4) and 40 mL saturated saline solution (x 1). The dichloromethane solution was dried for two hours by adding 4 g of anhydrous sodium sulfate. Then, sodium sulfate solid was removed by filtering, and dichloromethane was recycled under reduced pressure to obtain a yellow to red crude crystal (herein after referred to as crude crystal of benidipine hydrochloride). The crude crystal mentioned above was dissolved in 100 mL acetone, and ultrasounded at 150 W and 40 MHz for 7 minutes, filtered under reduced pressure and dried to obtain 5.9 g of crystal as yellow powder (yield 36.2percent)

Reference： [1] Patent: WO2012/142815, 2012, A1, . Location in patent: Page/Page column 5; 6

2
[ 74936-72-4 ]
[ 91599-74-5 ]

Reference： [1] Arzneimittel-Forschung/Drug Research, 1988, vol. 38, # 11 A, p. 1662 - 1665

3
[ 14813-01-5 ]
[ 88712-56-5 ]
[ 91599-74-5 ]

Reference： [1] Arzneimittel-Forschung/Drug Research, 1988, vol. 38, # 11 A, p. 1662 - 1665

[ 91599-74-5 ] Synthesis Path-Downstream 1~11

1
[ 14813-01-5 ]
[ 88712-56-5 ]
[ 91599-74-5 ]
(RS)-(SR)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 1-(phenylmethyl)-3-piperidinyl ester hydrochloride [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1988,vol. 38,p. 1662 - 1665

2
[ 91599-74-5 ]
N-benzyl-3-piperidinyl methyl-4-(3-aminophenyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1988,vol. 38,p. 1666 - 1670

3
[ 91599-74-5 ]
N-benzyl-3-piperidinyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate hydrochloride [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1988,vol. 38,p. 1666 - 1670

4
[ 74936-72-4 ]
[ 91599-74-5 ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1988,vol. 38,p. 1662 - 1665

5
[ 91599-74-5 ]
methyl 3-piperidinyl 4-(3-aminophenyl)-2,6-dimethyl-3,5-pyridinedicarboxylate [ No CAS ]

Reference： [1]Arzneimittel-Forschung/Drug Research,1988,vol. 38,p. 1666 - 1670

Yield	Reaction Conditions	Operation in experiment
	In ethanol; for 0.166667h;Cooling with ice; Sonographic reaction;Purification / work up;	10 g of <strong>[91599-74-5]benidipine hydrochloride</strong> primary crystal as raw material was added into 10 mL of absolute ethanol. The reaction mixture was heated under refluxing for dissolving , cooled by ice-bath, and sonicated at 150 W for 10 min to assist crystallization, then was filtered in vacuum to obtain a product as light yellow crystal
	In ethanol; acetone;Sonographic reaction;Purification / work up;	10 g of <strong>[91599-74-5]benidipine hydrochloride</strong> crude crystal was dissolved in 60 mL acetone. Ultrasonification was performed for 8 minutes at 200 W and 80 MHz. The reaction mixture was filtered under reduced pressure. Then the crystal above was dissolved in 5 ml ethanol by heating under refluxing. 40 mL acetone was added under untrasonification at 150 W and 40 MHz and untrasonification was continued for 8 minutes. The mixture was filtered under reduced pressure and dried to obtain 3.2 g of crystal as light yellow powder

7
[ 14813-01-5 ]
[ 74936-72-4 ]
[ 91599-74-5 ]

Yield	Reaction Conditions	Operation in experiment
36.2%		Under ultrasound, 10 g of dihydropyridine main ring , i.e.,[2,6-dimethyl -4-(3-nitrophenyl)-l ,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester] was placed into 200 mL reaction flask, and 14 mL Nu,Nu-dimethylformamide (DMF) and 56 mL dichloromethane was added. To the resultant homogeneous suspension was added 2.4 mL of thionyl chloride under ice-bath, then the mixture was stirred for 1 hour to obtain a clear solution.Then, 6.3 g of pyridine (alcohol) side chain, i.e., [l-benzyl-3 -hydroxypiperidine] was added and stirred for 2.5 hours under ice-bath.The reaction solution was washed with 40 mL water (x 4) and 40 mL saturated saline solution (x 1). The dichloromethane solution was dried for two hours by adding 4 g of anhydrous sodium sulfate. Then, sodium sulfate solid was removed by filtering, and dichloromethane was recycled under reduced pressure to obtain a yellow to red crude crystal (herein after referred to as crude crystal of benidipine hydrochloride). The crude crystal mentioned above was dissolved in 100 mL acetone, and ultrasounded at 150 W and 40 MHz for 7 minutes, filtered under reduced pressure and dried to obtain 5.9 g of crystal as yellow powder (yield 36.2%)

Reference： [1]Patent: WO2012/142815,2012,A1 .Location in patent: Page/Page column 5; 6

8
[ 14813-01-5 ]
[ 88712-56-5 ]
[ 91599-74-5 ]

Yield	Reaction Conditions	Operation in experiment
1 g	In dichloromethane; N,N-dimethyl-formamide	1 10.00 g II was suspended in 70 mL of a mixed solvent of dichloromethane and N,N-dimethylformamide (4:1 V/V), 2.43 mL of thionyl chloride was added dropwise under an ice bath, and after stirring for 1 hour, 6.33 mL of g III, stirring was continued for 2.5 hours.The reaction mixture was washed with 100 ml of water, followed by 100 ml of brine.The dichloromethane layer was dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure.100 ml of acetone and 8 ml of ethanol were added to the residue to obtain 1.00 g of a yellow solid. The yield of the product was low, and the LC/MS mass spectrum of the product was shown in Figure 17.

Reference： [1]Current Patent Assignee: SUZHOU DAWNRAYS PHARMACEUTICAL - CN114907256, 2022, A Location in patent: Paragraph 0179-0183

9
[ 99-61-6 ]
[ 105-45-3 ]
[ 91599-74-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: acetic acid; morpholine / methanol / Large scale 1.2: 8 h / 25 - 35 °C / Large scale 2.1: ammonium acetate / methanol / 6 h / 50 - 60 °C / Large scale 2.2: 20 - 30 °C / Large scale

Reference： [1]Current Patent Assignee: SUZHOU DAWNRAYS PHARMACEUTICAL - CN114907256, 2022, A

10
[ 119128-13-1 ]
[ 85387-34-4 ]
[ 91599-74-5 ]

Yield	Reaction Conditions	Operation in experiment
93.3 %	Stage #1: methyl (Z)-2-(3-nitrobenzylidene)-3-oxobutanoate; 1-benzylpiperidin-3-yl acetoacetate With ammonium acetate In methanol at 50 - 60℃; Large scale; Stage #2: With hydrogenchloride In water at 20 - 30℃; Large scale;	3; 4; 5; 6; 2; 3; 4 Example 3 Preparation of benidipine hydrochloride crude product: 80.0kg methanol was put into the reactor, stirring was started, then 41.6kg intermediate P1 (2 equivalents, from Example 1), 12.9kg ammonium acetate (2 equivalents) and 23.0kg intermediate P2 (1 equivalents, from Example 1) were added respectively. Example 2); 5060 of stirring reaction 6 hours, cool down to 25 , filter, filter cake is washed with 24.0kg methanol, filtrate sampling, HPLC detection result is shown in Figure 3; The pressure is -0.09-0.07MPa) until no fraction flows out; 90.0kg of methylene chloride and 45.0kg of purified water are added to the reactor, stirred for 5 minutes, left standing for 30 minutes, layered, and the lower organic phase is collected; Add 45.0kg of methylene chloride, stir for 5 minutes, leave standstill for 30 minutes, layer by layer, collect the lower organic phase; the lower organic phase and the organic phase of the previous step are combined; slowly add 12.0kg of carbonic acid to the combined organic phase The mixed solution of sodium hydrogen and 45.0kg purified water was turned on and stirred for 5 minutes, left standstill for 30 minutes, layered, and the lower organic phase was collected; 30.0 kg of purified water and 15.0 kg of concentrated hydrochloric acid were added to the lower organic phase, at 2030 Stir for 30 minutes, let stand for 30 minutes, separate layers, and collect the lower organic phase; add 5.0 kg of ammonium chloride and 45.0 kg of purified aqueous solution to the lower organic phase, stir for 5 minutes, and let stand for 30 minutes; layer and collect Lower organic phase; open stirring, add 8.0kg anhydrous sodium sulfate to the organic phase, stir for 30 minutes; filter, remove anhydrous sodium sulfate, and the filter cake is washed once with 23.0kg methylene chloride; the gained filtrate is concentrated under reduced pressure ( T=≤45, the vacuum pressure is ≤-0.05MPa) until no fraction flows out, add 23.0kg acetone to the reaction kettle, after stirring evenly, continue to concentrate under reduced pressure (T=1545, the vacuum pressure is ≤-0.05 MPa) until no fraction flows out; add 23.0kg acetone to the reactor again, after stirring, continue to concentrate under reduced pressure (T=1545 , vacuum pressure is ≤-0.05MPa) until no fraction flows out; in the reactor Add 230.0kg of acetone, stir at 30-50°C for 30 minutes to fully dissolve the material; cool the material to 20-30°C, and stir until a small amount of solid is precipitated; when a small amount of solid appears, continue stirring at 25°C for 24h ; Filtration, the filter cake is beaten with 23.0kg acetone, drained, and discharged; vacuum drying (T=5565, vacuum pressure≤-0.05Mpa) to loss on drying≤0.5%, discharging to obtain 15.0 kg of benidipine hydrochloride crude product, the molar yield is 33.1%, Add 150.0kg of absolute ethanol to the reaction kettle, start stirring, add 15.0kg of benidipine hydrochloride crude product (from embodiment 3); the reaction solution is heated to 6065 , all solids are dissolved; Heat filtration, wash the reactor and filter with 16.0kg of absolute ethanol, and transfer the filtrate to the crystallization tank; reduce the temperature of the feed liquid in the crystallization tank to 20-30°C; control the temperature of the feed liquid in the crystallization tank Stir at 20-30°C for 3 hours; collect the solid by filtration and discharge to obtain a wet product of ethanol, take a sample at 40-45°C and vacuum-dry to constant weight for IR detection; put the wet product of ethanol into a crystallization bottle , add 124.0kg of acetone, and stir at 20-30°C until the system turns bright yellow, which takes about 24 hours; collect the solid by filtration, wash the solid with 12.4kg of acetone, and discharge the material to obtain acetone wet product; put the wet product into vacuum drying Oven drying (T=5560 DEG C), be dried to loss on drying≤0.5%; Dry product is packed in the high-efficiency pulverizer feeding bin and pulverized, screened, discharged; Obtain benidipine hydrochloride finished product 14.0kg, The molar yield is 93.3%. The HPLC detection result is shown in FIG. 6, and the HPLC purity is 99.93%.

Reference： [1]Current Patent Assignee: SUZHOU DAWNRAYS PHARMACEUTICAL - CN114907256, 2022, A Location in patent: Paragraph 0087; 0136-0138; 0141-0145; 0184-0195

11
[ 14813-01-5 ]
[ 91599-74-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1.1: toluene-4-sulfonic acid / 6 h / 100 - 110 °C / Large scale 2.1: ammonium acetate / methanol / 6 h / 50 - 60 °C / Large scale 2.2: 20 - 30 °C / Large scale

Reference： [1]Current Patent Assignee: SUZHOU DAWNRAYS PHARMACEUTICAL - CN114907256, 2022, A

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Code	Phrase
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P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
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P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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Code	Phrase
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P304	IF INHALED:
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P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P378
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P390	Absorb spillage to prevent material damage.
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
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.
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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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P401
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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. 91599-74-5 ] {[proInfo.proName]}

Quality Control of [ 91599-74-5 ]

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[ 91599-74-5 ] Synthesis Path-Upstream 1~3

[ 91599-74-5 ] Synthesis Path-Downstream 1~11

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