[ CAS No. 444666-46-0 ] {[proInfo.proName]}

Name: 444666-46-0|Benzyl 2-methylpiperazine-1-carboxylate|95%
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Quality Control of [ 444666-46-0 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 444666-46-0 ]

Product Details of [ 444666-46-0 ]

CAS No. :	444666-46-0	MDL No. :	MFCD04115058
Formula :	C₁₃H₁₈N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKBYAYOFCRJQQT-UHFFFAOYSA-N
M.W :	234.29	Pubchem ID :	22507589
Synonyms :

Calculated chemistry of [ 444666-46-0 ]

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.34
TPSA :	41.57 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.58 mg/ml ; 0.00673 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	3.11 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.165 mg/ml ; 0.000705 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Safety of [ 444666-46-0 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 444666-46-0 ]

* 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 [ 444666-46-0 ]
Downstream synthetic route of [ 444666-46-0 ]

[ 444666-46-0 ] Synthesis Path-Upstream 1~1

1
[ 109-07-9 ]
[ 501-53-1 ]
[ 444666-46-0 ]

Yield	Reaction Conditions	Operation in experiment
50.4%	With sodium hydroxide In water; butan-1-ol at 23 - 26℃; for 2 h;	Comparative Example 5 A 200 ml four-neck flask with a pH meter and dropping funnel was charged with 10.02 g (= 0.100 mole) of racemic 2-methylpiperazine, and 80.2 g of 1-butanol was added for dissolution, being followed by addition of 20.1 g of water (water content 20.0 wtpercent). With vigorous stirring, benzyl chlorocarbonate was added dropwise. In this case, 48 wtpercent sodium hydroxide aqueous solution was added dropwise to keep the pH value of the system at 7.5 to 8.5, and as required, the system was cooled with ice to keep the internal temperature at 23 to 26 (final water content 23.0 wtpercent). After completion of dropwise addition, with vigorous stirring, aging was carried out for 2 hours. The reaction solution was sampled and analyzed, and as a result, the reaction yield of 1-benzyloxycarbonyl-2-methylpiperazine was 50.4percent.
40.1%	With sodium hydroxide In water; butan-1-ol at 23 - 26℃; for 2 h;	Comparative Example 4 A 200 ml four-neck flask with a pH meter and dropping funnel was charged with 10.02 g (= 0.100 mole) of racemic 2-methylpiperazine, and 50.0 g of 1-butanol was added for dissolution, being followed by addition of 50.1 g of water (water content 50.0 wtpercent). With vigorous stirring, benzyl chlorocarbonate was added dropwise. In this case, 48 wtpercent sodium hydroxide aqueous solution was added dropwise to keep the pH value of the system at 10 to 11, and as required, the system was cooled with ice to keep the internal temperature at 23 to 26°C (final water content 52.1 wtpercent). After completion of dropwise addition, with vigorous stirring, aging was carried out for 2 hours. The reaction solution was sampled and analyzed, and as a result, the reaction yield of 1-benzyloxycarbonyl-2-methylpiperazine was 40.1percent.

Reference： [1] Patent: EP1548010, 2005, A1, . Location in patent: Page/Page column 18
[2] Patent: EP1548010, 2005, A1, . Location in patent: Page/Page column 18

[ 444666-46-0 ] Synthesis Path-Downstream 1~4

1
[ 109-07-9 ]
[ 501-53-1 ]
[ 444666-46-0 ]

Yield	Reaction Conditions	Operation in experiment
50.4%	With sodium hydroxide; In water; butan-1-ol; at 23 - 26℃; for 2.0h;pH 7.5 - 8.5;Product distribution / selectivity;	Comparative Example 5 A 200 ml four-neck flask with a pH meter and dropping funnel was charged with 10.02 g (= 0.100 mole) of racemic 2-methylpiperazine, and 80.2 g of 1-butanol was added for dissolution, being followed by addition of 20.1 g of water (water content 20.0 wt%). With vigorous stirring, benzyl chlorocarbonate was added dropwise. In this case, 48 wt% sodium hydroxide aqueous solution was added dropwise to keep the pH value of the system at 7.5 to 8.5, and as required, the system was cooled with ice to keep the internal temperature at 23 to 26 (final water content 23.0 wt%). After completion of dropwise addition, with vigorous stirring, aging was carried out for 2 hours. The reaction solution was sampled and analyzed, and as a result, the reaction yield of 1-benzyloxycarbonyl-2-methylpiperazine was 50.4%.
40.1%	With sodium hydroxide; In water; butan-1-ol; at 23 - 26℃; for 2.0h;pH 10 - 11;Product distribution / selectivity;	Comparative Example 4 A 200 ml four-neck flask with a pH meter and dropping funnel was charged with 10.02 g (= 0.100 mole) of racemic 2-methylpiperazine, and 50.0 g of 1-butanol was added for dissolution, being followed by addition of 50.1 g of water (water content 50.0 wt%). With vigorous stirring, benzyl chlorocarbonate was added dropwise. In this case, 48 wt% sodium hydroxide aqueous solution was added dropwise to keep the pH value of the system at 10 to 11, and as required, the system was cooled with ice to keep the internal temperature at 23 to 26C (final water content 52.1 wt%). After completion of dropwise addition, with vigorous stirring, aging was carried out for 2 hours. The reaction solution was sampled and analyzed, and as a result, the reaction yield of 1-benzyloxycarbonyl-2-methylpiperazine was 40.1%.

Reference： [1]Patent: EP1548010,2005,A1 .Location in patent: Page/Page column 18
[2]Patent: EP1548010,2005,A1 .Location in patent: Page/Page column 18

2
[ 444666-46-0 ]
[ 444664-68-0 ]
[ 444664-71-5 ]

Yield	Reaction Conditions	Operation in experiment
		STEP A: benzyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-7-yl]methyl}-2-methylpiperazine-1-carboxylate The benzyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo -1,2,3,4-tetrahydroquinazolin-7-yl]methyl}-2-methylpiperazine-1-carboxylate was prepared from 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-2-oxo-1,2,3,4-tetrahydroquinazoline-7-carbaldehyde (INTERMEDIATE AAA1) and <strong>[444666-46-0]1-CBz-2-methylpiperazine</strong> as described in EXAMPLE AAA1, STEP A. 1H NMR (CDCl3, 500 MHz): delta1.08 (d, 3H, J=5.9 Hz), 2.00 (m, 1 H), 2.10 (m, 1 H), 2.52 (d, 1H, J=11.0 Hz), 2.70 (m, 1 H), 3.06 (m, 1 H), 3.26 (m, 1 H), 3.46 (m, 1 H), 3.86 (d, 1H, J=12.5 Hz), 4.2-4.5 (m, 3 H), 5.05 (s, 1 H), 5.14 (abq, 2H, J=12.4 Hz), 6.25 (d, 1H, J=13.3 Hz), 6.82 (s, 1 H), 7.30-7.60 (m, 12 H). MS (API-ES+): 651 (M+H).

Reference： [1]Patent: US2003/92712,2003,A1

3
[ 444666-46-0 ]
[ 444665-80-9 ]
[ 444665-89-8 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran;	STEP A: benzyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3-(4-methoxybenzyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-7-yl]sulfonyl}-2-methylpiperazine-1-carboxylate Benzyl 2-methylpiperazine-1-carboxylate (34 mg, 0.144 mmol) and diisopropylethylamine (19 mg, 0.144 mmol) were added to a mixture of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3-(4-methoxybenzyl)-2-oxo-1,2,3,4-tetrahydroquinazoline-7-sulfonyl chloride (60 mg, 0.096 mmol) (COMPOUND CCC8) in 1 mL THF. The mixture was heated to 80 C. and stirred at this temperature for ca. 1 h. The reaction mixture was cooled to rt and concentrated. The residue was purified by preparative thin-layer chromatography, eluding with 50:50 hexanes-acetone to yield benzyl 4-[5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-3-(4-methoxybenzyl)-2-oxo-1,2,3,4-tetrahydroquinazolin-7-yl]sulfonyl}-2-methylpiperazine-1-carboxylate. Mass spectrum (ESI) 819.1 (M+1).

Reference： [1]Patent: US2003/92712,2003,A1

4
[ 444666-46-0 ]
[ 6793-92-6 ]
benzyl 4-(4-(benzyloxy)phenyl)-2-methylpiperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
80%	Stage #1: benzyl 2-methylpiperazine-1-carboxylate; p-benzyloxyphenylbromide With caesium carbonate; tri tert-butylphosphoniumtetrafluoroborate In toluene for 0.166667h; Inert atmosphere; Stage #2: With palladium diacetate In toluene at 100℃; Sealed tube; Inert atmosphere;	36.1 Step-1. Synthesis of benzyl 4-(4-(benzyloxy)phenyl)-2-methylpiperazine-1- carboxylate: Dried vial was charged with benzyl 2-methylpiperazine-1-carboxylate (0.7 g, 2.99 mmol), 1-(benzyloxy)-4-bromobenzene (0.94 g, 3.59 mmol), cesium carbonate (1.36 g, 4.18 mmol), tri-tert-butylphosphonium tetrafluoroborate (0.10 g, 0.36 mmol), toluene (11 mL) and reaction mixture was degassed with nitrogen for 10 min . Then Pd(OAc)2(0.07 g, 0.299 mmol) was added, vial was sealed and heated at 100 °C overnight. The reaction mixture was cooled to rt, filtered through Celite pad, washed with excess and filtrate was concentrated under reduced pressure to give crude residue The crude residue was purified by flash chromatography (20 - 40% EtOAc in n-hexane) to afford benzyl 4- (4-(benzyloxy)phenyl)-2-methylpiperazine-1-carboxylate (1 g, 80%) as racemate. LC/MS [M+H]+= 417.4, tR= 1.72 min (Method E).1H NMR (300MHz, CDCl3): δ ppm 7.46 - 7.30 (m, 10H), 6.95 - 6.84 (m, 4H), 5.17 (s, 2H), 5.03 (s, 2H), 4.43 (br. s., 1H), 4.04 (d, J=13.2 Hz, 1H), 3.40 - 3.27 (m, 2H), 3.23 (d, J=11.7 Hz, 1H), 2.85 (dd, J=11.7, 3.8 Hz, 1H), 2.73 - 2.61 (m, 1H), 1.36 (d, J=6.8 Hz, 3H). The separation of the two enantiomers was accomplished using the following conditions: Prep SFC Method info: Column/dimensions: Chiralpak AD-H(250 X 30)mm,5u % CO2: 60 % % Co solvent: 40% of 0.2% DEA in MeOH Total Flow: 120.0g/min Back Pressure: 100 bar Temperature: 30°C UV: 244nm Analytical chiral SFC conditions: Analytical Column: Chiralpak AD-H ( 250 x4.6 )mm; 5u BPR pressure: 100 bars Temperature: 30 °C Flow rate: 4 g/min Mobile Phase: 0.2% DEA in MeOH Detector Wavelength: UV 200-400 nm Enantiomer 1: (300 mg, 0.706 mmol, 24 % yield); chiral SFC tR= 7.91 min; LC-MS, [M+H]+= 417.1, (Method C: tR= 4.14 min); Enantiomer 2: (300 mg, 0.706 mmol, 24% yield); chiral SFC tR= 11.1 min; LC-MS, [M+H]+= 417.2, (Method C: tR= 3.96 min);
80%	Stage #1: benzyl 2-methylpiperazine-1-carboxylate; p-benzyloxyphenylbromide With caesium carbonate; tri tert-butylphosphoniumtetrafluoroborate In toluene for 0.166667h; Inert atmosphere; Stage #2: With palladium diacetate In toluene at 100℃; Sealed tube; Inert atmosphere;	36.1 Step-1. Synthesis of benzyl 4-(4-(benzyloxy)phenyl)-2-methylpiperazine-1- carboxylate: Dried vial was charged with benzyl 2-methylpiperazine-1-carboxylate (0.7 g, 2.99 mmol), 1-(benzyloxy)-4-bromobenzene (0.94 g, 3.59 mmol), cesium carbonate (1.36 g, 4.18 mmol), tri-tert-butylphosphonium tetrafluoroborate (0.10 g, 0.36 mmol), toluene (11 mL) and reaction mixture was degassed with nitrogen for 10 min . Then Pd(OAc)2(0.07 g, 0.299 mmol) was added, vial was sealed and heated at 100 °C overnight. The reaction mixture was cooled to rt, filtered through Celite pad, washed with excess and filtrate was concentrated under reduced pressure to give crude residue The crude residue was purified by flash chromatography (20 - 40% EtOAc in n-hexane) to afford benzyl 4- (4-(benzyloxy)phenyl)-2-methylpiperazine-1-carboxylate (1 g, 80%) as racemate. LC/MS [M+H]+= 417.4, tR= 1.72 min (Method E).1H NMR (300MHz, CDCl3): δ ppm 7.46 - 7.30 (m, 10H), 6.95 - 6.84 (m, 4H), 5.17 (s, 2H), 5.03 (s, 2H), 4.43 (br. s., 1H), 4.04 (d, J=13.2 Hz, 1H), 3.40 - 3.27 (m, 2H), 3.23 (d, J=11.7 Hz, 1H), 2.85 (dd, J=11.7, 3.8 Hz, 1H), 2.73 - 2.61 (m, 1H), 1.36 (d, J=6.8 Hz, 3H). The separation of the two enantiomers was accomplished using the following conditions: Prep SFC Method info: Column/dimensions: Chiralpak AD-H(250 X 30)mm,5u % CO2: 60 % % Co solvent: 40% of 0.2% DEA in MeOH Total Flow: 120.0g/min Back Pressure: 100 bar Temperature: 30°C UV: 244nm Analytical chiral SFC conditions: Analytical Column: Chiralpak AD-H ( 250 x4.6 )mm; 5u BPR pressure: 100 bars Temperature: 30 °C Flow rate: 4 g/min Mobile Phase: 0.2% DEA in MeOH Detector Wavelength: UV 200-400 nm Enantiomer 1: (300 mg, 0.706 mmol, 24 % yield); chiral SFC tR= 7.91 min; LC-MS, [M+H]+= 417.1, (Method C: tR= 4.14 min); Enantiomer 2: (300 mg, 0.706 mmol, 24% yield); chiral SFC tR= 11.1 min; LC-MS, [M+H]+= 417.2, (Method C: tR= 3.96 min);

Reference： [1]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2021/231243, 2021, A1 Location in patent: Page/Page column 66-67
[2]Current Patent Assignee: BRISTOL-MYERS SQUIBB CO - WO2021/231243, 2021, A1 Location in patent: Page/Page column 66-67

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Ghs Precautionary Statements

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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. 444666-46-0 ] {[proInfo.proName]}

Quality Control of [ 444666-46-0 ]

Related Doc. of [ 444666-46-0 ]

Product Details of [ 444666-46-0 ]

Calculated chemistry of [ 444666-46-0 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 444666-46-0 ]

Application In Synthesis of [ 444666-46-0 ]

[ 444666-46-0 ] Synthesis Path-Upstream 1~1

[ 444666-46-0 ] Synthesis Path-Downstream 1~4

Related Functional Groups of [ 444666-46-0 ]

Aryls

Amides

Related Parent Nucleus of [ 444666-46-0 ]

Aliphatic Heterocycles

Piperazines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 444666-46-0 ]

Related Parent Nucleus of
[ 444666-46-0 ]