[ CAS No. 343319-03-9 ]

Name: 343319-03-9|Benzyl 2-(tert-butylamino)acetate|97+%
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Quality Control of [ 343319-03-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 343319-03-9 ]

Product Details of [ 343319-03-9 ]

CAS No. :	343319-03-9	MDL No. :	MFCD00239221
Formula :	C₁₃H₁₉NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WGJVYWVEWCTCHX-UHFFFAOYSA-N
M.W :	221.30	Pubchem ID :	2777442
Synonyms :

Calculated chemistry of [ 343319-03-9 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.37
TPSA :	38.33 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.423 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.205 mg/ml ; 0.000926 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0151 mg/ml ; 0.0000684 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Safety of [ 343319-03-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 343319-03-9 ]

* 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 [ 343319-03-9 ]

[ 343319-03-9 ] Synthesis Path-Downstream 1~16

1
[ 343319-03-9 ]
[ 22128-62-7 ]
[ 928043-25-8 ]

Yield	Reaction Conditions	Operation in experiment
	With N,N,N',N'-tetramethyl-1,8-diaminonaphthalene In dichloromethane at 20℃; for 24h;	To a solution of tert-butylamino-acetic acid benzyl ester in dichloromethane is added two equivalents of [1,8-bis(dimethylamino)naphthalene, N,N, N',N'-tetramethyl-1,8-naphthalenediamine]. The reaction mixture is than cooled in an ice bath and one equivalent of chloromethyl chloroformate is added. The reaction is then warm to room temperature and continue to stir for 24 hr. It is then washed with water and then brine.

Reference： [1]Current Patent Assignee: PFIZER INC - US2007/49564, 2007, A1 Location in patent: Page/Page column 35

2
[ 75-64-9 ]
[ 5437-45-6 ]
[ 343319-03-9 ]

Yield	Reaction Conditions	Operation in experiment
85%	With triethylamine In ethyl acetate at 0 - 20℃; Inert atmosphere;
	With triethylamine In tetrahydrofuran at 0 - 20℃; Inert atmosphere;

Reference： [1]Charbonnel, Nicolas; Faure, Sophie; Forestier, Christiane; Roy, Olivier; Shyam, Radhe; Taillefumier, Claude [European Journal of Organic Chemistry, 2021, vol. 2021, # 42, p. 5813 - 5822]
[2]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

3
[ 343319-03-9 ]
[ 1430654-24-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 20 °C

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

4
[ 343319-03-9 ]
C₁₉H₃₀N₂O₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere
	Multi-step reaction with 2 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]
[2]Charbonnel, Nicolas; Faure, Sophie; Forestier, Christiane; Roy, Olivier; Shyam, Radhe; Taillefumier, Claude [European Journal of Organic Chemistry, 2021, vol. 2021, # 42, p. 5813 - 5822]

5
[ 343319-03-9 ]
C₂₁H₃₁BrN₂O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere
	Multi-step reaction with 3 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere

6
[ 343319-03-9 ]
[ 1430654-25-3 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 20 °C

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

7
[ 343319-03-9 ]
C₂₅H₄₁N₃O₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

8
[ 343319-03-9 ]
C₂₆H₄₁Br₂N₃O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 5 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

9
[ 343319-03-9 ]
C₃₀H₅₁BrN₄O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 6 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

10
[ 343319-03-9 ]
C₃₁H₅₂Br₂N₄O₇ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

11
[ 343319-03-9 ]
C₃₅H₆₂BrN₅O₇ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 8 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 8: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

12
[ 343319-03-9 ]
[ 1430654-26-4 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 7 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 20 °C

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

13
[ 343319-03-9 ]
[ 1430654-27-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 9 steps 1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 2: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 4: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 5: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 6: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 7: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 8: triethylamine / tetrahydrofuran / 0 - 20 °C / Inert atmosphere 9: triethylamine / ethyl acetate / 20 °C

Reference： [1]Roy; Caumes; Esvan; Didierjean; Faure; Taillefumier [Organic Letters, 2013, vol. 15, # 9, p. 2246 - 2249]

14
[ 13094-51-4 ]
[ 343319-03-9 ]
C₁₅H₂₀BrNO₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine In ethyl acetate at 0 - 20℃; Inert atmosphere;
	With triethylamine In ethyl acetate at 0 - 20℃; for 2h; Inert atmosphere;

15
[ 343319-03-9 ]
C₃₀H₅₀N₄O₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 4: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere

16
[ 343319-03-9 ]
C₄₀H₅₂N₄O₆ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 4 steps 1.1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 2.1: triethylamine / ethyl acetate / 0 - 20 °C / Inert atmosphere 3.1: triethylamine / ethyl acetate / 2 h / 0 - 20 °C / Inert atmosphere 4.1: N-ethyl-N,N-diisopropylamine / ethyl acetate / 0.5 h / 0 - 20 °C / Inert atmosphere 4.2: 0 - 20 °C

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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
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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
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H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
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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. 343319-03-9 ]

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[ 343319-03-9 ] Synthesis Path-Downstream 1~16

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Aryls

Esters

Amines

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[ 343319-03-9 ]