[ CAS No. 222714-37-6 ] {[proInfo.proName]}

Name: 222714-37-6|(S)-Methyl 4-(1-aminoethyl)benzoate|98%
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Quality Control of [ 222714-37-6 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 222714-37-6 ]

CAS No. :	222714-37-6	MDL No. :	MFCD06762070
Formula :	C₁₀H₁₃NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSYGLHLLQZGWPT-ZETCQYMHSA-N
M.W :	179.22	Pubchem ID :	17751895
Synonyms :

Calculated chemistry of [ 222714-37-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.2
TPSA :	52.32 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.44 mg/ml ; 0.00801 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	0.898 mg/ml ; 0.00501 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.506 mg/ml ; 0.00282 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Safety of [ 222714-37-6 ]

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 [ 222714-37-6 ]

* 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 [ 222714-37-6 ]
Downstream synthetic route of [ 222714-37-6 ]

[ 222714-37-6 ] Synthesis Path-Upstream 1~3

1
[ 67-56-1 ]
[ 222714-37-6 ]

Yield	Reaction Conditions	Operation in experiment
35%	Stage #1: for 20 h; Heating / reflux Stage #2: With sodium hydrogencarbonate In dichloromethane; water	Step D; The hydrochloride salt of the free acid (1.0 g, 4.9 mmol) was dissolved in anhydrous MeOH (150 mL) saturated with anhydrous HCl gas. The reaction mixture was then heated to reflux for 20 hours. After cooling to room temperature, the solvent was removed under reduced pressure to give a solid. The solid was taken up in methylene chloride (CH₂Cl₂) and washed with saturated NaHCO₃. The organic was separated and dried over MgSO₄, filtered and concentrated to give 0.31 g of the free base of the desired methyl ester in 35percent yield as an oil which slowly crystallized into a light brown solid. MH⁺=180
35%	for 20 h; Heating / reflux	Step D.The hydrochloride salt of the amino acid (1.0 g, 4.9mmol) was dissolved in anhydrous MeOH (150 mL) saturated with anhydrous HCl gas. The reaction mixture was then heated to reflux for 20 hours. After cooling to room temperature, the solvent was removed under reduced pressure to give a solid. The solid was taken up in methylene chloride (CH₂Cl₂) and washed with saturated NaHCO₃. The organic was separated and dried over MgSO₄, filtered and concentrated to give 0.31 g of 4-(l(S)-amino-ethyl)-benzoic acid methyl ester in 35percent yield as an oil which slowly crystallized into a light brown solid. MH⁺ = 180.
35%	Stage #1: for 20 h; Heating / reflux Stage #2: With sodium hydrogencarbonate In dichloromethane; water	Step D; The intermediate from step C above (1.0 g) was dissolved in anhydrous MeOH (150 mL) saturated with anhydrous HCl gas. The reaction mixture was then heated to reflux for 20 hours. After cooling to room temperature, the solvent was removed under reduced pressure to give a solid. The solid was taken up in CH₂Cl₂and washed with saturated NaHCO₃. The organic was separated and dried over MgSO₄, filtered and concentrated to give the title compound (0.31 g; 35percent) as an oil which slowly crystallized into a light brown solid. [MH]⁺=180.

Reference： [1] Patent: US2008/21024, 2008, A1, . Location in patent: Page/Page column 66
[2] Patent: WO2008/63671, 2008, A2, . Location in patent: Page/Page column 129
[3] Patent: US2007/155739, 2007, A1, . Location in patent: Page/Page column 35

2
[ 222714-33-2 ]
[ 222714-37-6 ]

Reference： [1] Patent: US6455528, 2002, B1,

3
[ 847728-90-9 ]
[ 222714-37-6 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 1, p. 484 - 487

[ 222714-37-6 ] Synthesis Path-Downstream 1~8

1
[ 143262-20-8 ]
[ 222714-37-6 ]
[ 960240-23-7 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 484 - 487

2
[ 17407-56-6 ]
[ 222714-37-6 ]
[ 1622141-94-9 ]

Yield	Reaction Conditions	Operation in experiment
75%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine In dichloromethane at 20℃;	2.1.B PREPARATION 2 Synthesis of methyl 4-[(1S)-1-[[(2R)-2-hydroxy-3-methyl-butanoyl]amino]ethyl]benzoate Scheme 1, Step B. A mixture of 4-[(1S)-1-aminoethyl]-benzoic acid, methyl ester (5.8 g; 49.1 mmol), (2R)-2-hydroxy-3-methyl-butanoic acid (9.3 g; 51.9 mmol), 1-hydroxybenzotriazole (0.82 g; 6.1 mmol), and triethylamine (22 mL; 158 mmol) in CH2Cl2 (120 mL) is treated with 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (14.2 g; 74.1 mmol). The cloudy mixture is stirred at room temperature overnight. The reaction mixture is washed with 1N HCl (2*150 mL) then brine. The organic layer is dried over MgSO4, filtered, concentrated, and dried under high vacuum to provide the title compound as a white solid (10.24 g, 75%). This material is used in the next step without further purification. MS (m/z): 280.0 (M+1). 1H NMR (400 MHz, DMSO-d6): δ 8.14-8.12 (m, 1H), 7.87-7.84 (m, 2H), 7.45-7.43 (m, 2H), 5.35 (d, J=5.7 Hz, 1H), 5.00-4.95 (m, 1H), 3.79 (s, 3H), 3.64 (dd, J=4.0, 5.7 Hz, 1H), 1.93-1.89 (m, 1H), 1.36 (d, J=7.2 Hz, 3H), 0.81 (d, J=6.9 Hz, 3H), 0.65 (d, J=6.7 Hz, 3H).
54%	With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; ethyl cyanoglyoxylate-2-oxime In N,N-dimethyl-formamide at 27℃; for 18h; Cooling with ice;	Step (i) To an ice-cooled solution of (2R)-2-hydroxy-3-methyl-butanoic acid (10.0 g, 84.7 mmol) and methyl (S)-4-(1-aminoethyl)benzoate (16.7 g, 93.1 mmol) in DMF (170 mL) was added EDC HCI (24.3 g, 127.0 mmol), ethyl (hydroxyimino)cyanoacetate (13.2 g, 93.1 mmol) and triethylamine (29.5 mL, 211.6 mmol). The mixture was stirred at RT for 18 hrs after which it was partitioned between EtOAc and water. The organics were separated, washed sequentially with 1 M HCI, sat. aq. NaHCO3 and brine, dried over MgSO4 and concentrated to afford Intermediate 1 , methyl 4-((S)-1-((R)-2-hydroxy-3-methylbutanamido)ethyl)benzoate (12.8 g, 45.9 mmol, 54% yield) as an orange solid. Data available in Table 3

Reference： [1]Current Patent Assignee: ELI LILLY & CO - US2014/235718, 2014, A1 Location in patent: Paragraph 0029-0032
[2]Current Patent Assignee: SOSEI GROUP CORPORATION - WO2021/69927, 2021, A1 Location in patent: Page/Page column 42; 61-62

3
[ 222714-37-6 ]
[ 629655-23-8 ]
methyl 4-[(1S)-1-[(4-hydroxy-3-nitro-2-pyridyl)amino]ethyl]benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
83%	Heating;	A round bottom flask was charged with a mixture of 2- chloro-3-nitropyridin-4-ol (20 g, 115 mmol) and methyl 4- [ (IS) -1-aminoethyl] benzoate (31 g, 173 mmol). The flask was immersed in preheated oil bath at 160C, and the mixture was stirred for 20-30 mins. The reaction completion was confirmed by TLC,- then the mixture was cooled to room temperature, and triturated with ethanol (200 mL) . The solid was collected by filtration, washed with cold ethanol (50 mL) and dried under vacuum to give the title compound as a yellow solid (30 g, 83 %). MS(ESI)m/z: 318.1 (M+l) ; H NMR (400 MHz, DMSO-d6) : delta 1.54 (d, J = 6.8 Hz, 3H), 3.83 (s, 3H) , 5.25 (br s, 1H) , 6.05 (br s, 1H) , 7.52 (d, J = 8.0 Hz, 2H) , 7.93 (d, J = 8.4 Hz, 2H) , 8.50 (br s, 1H) , 11.30 (br s, 1H) .

Reference： [1]Patent: WO2017/14323,2017,A1 .Location in patent: Paragraph 0255

4
[ 1111881-70-9 ]
[ 222714-37-6 ]
(S)-4-(1-(5-methyl-1-(4-(trifluoromethyl)benzyl)-1H-1,2,3-triazole-4-carboxamido)ethyl)benzoic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 12 h / 20 °C / Inert atmosphere 2: lithium hydroxide monohydrate / methanol; water; tetrahydrofuran / 70 °C / Inert atmosphere

Reference： [1]Yang, Jun-Jie; Yu, Wei-Wei; Hu, Long-Long; Liu, Wen-Juan; Lin, Xian-Hua; Wang, Wei; Zhang, Qiansen; Wang, Pei-Li; Tang, Shuo-Wen; Wang, Xin; Liu, Mingyao; Lu, Weiqiang; Zhang, Han-Kun [Journal of Medicinal Chemistry, 2020, vol. 63, # 2, p. 569 - 590]

5
[ 1111881-70-9 ]
[ 222714-37-6 ]
C₂₂H₂₁F₃N₄O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide at 20℃; for 12h; Inert atmosphere;

6
[ 34916-70-6 ]
[ 222714-37-6 ]
methyl 4-[(1S)-1-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In butan-1-ol at 120℃; for 24h;	34 To a solution of 4-chloro-2, 5, 6-trimethyl-pyrimidine (314.60 mg, 2.01 mmol, 1.2 eq) in n-BuOH (5 mL) was added TEA (846.94 mg, 8.37 mmol, 1.16 mL, 5 eq) and methyl 4-[(lS)-l-aminoethyl]benzoate (300 mg, 1.67 mmol, 1 eq). The mixture was stirred at 120°C for 24 hrs. The reaction mixture was concentrated in vacuo. The residue was purified by column chromatography (S1O2, PE/THF=30/1 to 0: 1) to give methyl 4-[(lS)-l- [(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoate (400 mg, crude) as a yellow oil. ESI [M+H] = 300.1.

Reference： [1]Current Patent Assignee: CASE WESTERN RESERVE UNIVERSITY - WO2021/2986, 2021, A2 Location in patent: Paragraph 00366

7
[ 34916-70-6 ]
[ 76-05-1 ]
[ 222714-37-6 ]
methyl 4-[(1S)-1-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethyl]benzoate trifluoroacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
43.35%	Stage #1: 4-chloro-2,5,6-trimethylpyrimidine; 4-[(1S)-1-aminoethyl]-benzoic acid, methyl ester With triethylamine In iso-butanol at 15 - 120℃; for 84h; Stage #2: trifluoroacetic acid In water; acetonitrile	60 To a 15°C stirred solution of 4-chloro-2, 5, 6-trimethyl-pyrimidine (314.60 mg, 2.01 mmol, 1.2 eq ) in butan-2-ol (4 mL) was added Et3N (677.55 mg, 6.70 mmol, 931.99 uL, 4 eq), then methyl 4-[(lS)-l-aminoethyl]benzoate (300 mg, 1.67 mmol, 1 eq) was added. (1238) The resulting mixture was stirred at 120°C for 36 hrs. LCMS and HPLC showed about 60% of the starting matarials were remained, and a peak with the desired MS was detected. So the mixture was stirred at 120°C for another 48 hrs. The reaction mixture was concentrated under reduced pressure to give a residue. The residue was purified by prep-HPLC (column: Nano-micro Kromasil C18 100*30 mm 5 pm;mobile phase: [water(0.1%TFA)-ACN];B%: 18%-40%,10 min) to give methyl 4-[(lS)-l-[(2,5,6-trimethylpyrimidin-4- yl)amino]ethyl]benzoate (300 mg, 725.71 umol, 43.35% yield, TFA) as a brown oil. ESI [M+H] = 300.1.

Reference： [1]Current Patent Assignee: CASE WESTERN RESERVE UNIVERSITY - WO2021/2986, 2021, A2 Location in patent: Paragraph 00559

8
[ 75712-74-2 ]
[ 222714-37-6 ]
methyl 4-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52.34%	With triethylamine In butan-1-ol at 120℃; for 12h;	48 To a solution of methyl 4-[(lS)-l-aminoethyl]benzoate (300 mg, 1.67 mmol, 1 eq) in n-BuOH (7 mL) was added TEA (338.78 mg, 3.35 mmol, 465.99 uL, 2 eq) and 4- chloro-2,5-dimethyl-pyrimidine (286.42 mg, 2.01 mmol, 1.2 eq). The mixture was stirred at 120°C for 12 hrs. The reaction mixture was concentrated in vacuo to give a residue. The residue was purified by column chromatography (S1O2, Petroleum ether/THF=10/l to 1/1) to give methyl 4-[(lS)-l-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]benzoate (250 mg, 876.15 pmol, 52.34% yield) as a yellow solid. ESI [M+H] = 286.2

Reference： [1]Current Patent Assignee: CASE WESTERN RESERVE UNIVERSITY - WO2021/2986, 2021, A2 Location in patent: Paragraph 00460

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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. 222714-37-6 ] {[proInfo.proName]}

Quality Control of [ 222714-37-6 ]

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Druglikeness

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Application In Synthesis of [ 222714-37-6 ]

[ 222714-37-6 ] Synthesis Path-Upstream 1~3

[ 222714-37-6 ] Synthesis Path-Downstream 1~8

Related Functional Groups of [ 222714-37-6 ]

Aryls

Esters

Amines

Precautionary Statements-General

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Physical hazards

Health hazards

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[ 222714-37-6 ]