[ CAS No. 90940-54-8 ] {[proInfo.proName]}

Name: 90940-54-8|D-Homophenylalanine ethyl ester hydrochloride|97%
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SKU: A184650
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Quality Control of [ 90940-54-8 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 90940-54-8 ]

SDS Specification

Alternatived Products of [ 90940-54-8 ]

Product Details of [ 90940-54-8 ]

CAS No. :	90940-54-8	MDL No. :	MFCD03095466
Formula :	C₁₂H₁₈ClNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTFKZMFFSIYCOV-RFVHGSKJSA-N
M.W :	243.73	Pubchem ID :	12935373
Synonyms :	(R)-Ethyl 2-amino-4-phenylbutanoate hydrochloride	Chemical Name :	D-Homophenylalanine ethyl ester hydrochloride

Calculated chemistry of [ 90940-54-8 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.4
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.343 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.118 mg/ml ; 0.000482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.101 mg/ml ; 0.000413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Safety of [ 90940-54-8 ]

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

Application In Synthesis of [ 90940-54-8 ]

* 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 [ 90940-54-8 ]
Downstream synthetic route of [ 90940-54-8 ]

[ 90940-54-8 ] Synthesis Path-Upstream 1~6

1
[ 371255-35-5 ]
[ 90940-54-8 ]

Reference： [1] Tetrahedron Asymmetry, 2001, vol. 12, # 11, p. 1583 - 1587

2
[ 146912-63-2 ]
[ 90940-54-8 ]

Reference： [1] Tetrahedron Asymmetry, 2001, vol. 12, # 11, p. 1583 - 1587

3
[ 1012-05-1 ]
[ 90940-54-8 ]

Reference： [1] Patent: US4439364, 1984, A,

4
[ 115016-95-0 ]
[ 90940-54-8 ]

Reference： [1] Tetrahedron Asymmetry, 2001, vol. 12, # 11, p. 1583 - 1587

5
[ 125639-64-7 ]
[ 90940-54-8 ]

Reference： [1] Tetrahedron Asymmetry, 2001, vol. 12, # 11, p. 1583 - 1587

6
[ 129277-07-2 ]
[ 90940-54-8 ]

Reference： [1] Tetrahedron Asymmetry, 2001, vol. 12, # 11, p. 1583 - 1587

[ 90940-54-8 ] Synthesis Path-Downstream 1~22

1
[ 371255-35-5 ]
[ 90940-54-8 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 1583 - 1587

2
[ 1188-21-2 ]
[ 90940-54-8 ]
(R)-2-((S)-2-Acetylamino-4-methyl-pentanoylamino)-4-phenyl-butyric acid ethyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2002,vol. 43,p. 4161 - 4165

3
[ 1188-21-2 ]
[ 90940-54-8 ]
(R)-2-((S)-2-Acetylamino-4-methyl-pentanoylamino)-4-phenyl-butyric acid ethyl ester [ No CAS ]
(R)-2-((R)-2-Acetylamino-4-methyl-pentanoylamino)-4-phenyl-butyric acid ethyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2002,vol. 43,p. 4161 - 4165

4
[ 13734-34-4 ]
[ 90940-54-8 ]
(S)-2-((S)-2-tert-Butoxycarbonylamino-3-phenyl-propionylamino)-4-phenyl-butyric acid ethyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2002,vol. 43,p. 4161 - 4165

5
[ 543-24-8 ]
[ 90940-54-8 ]
(S)-2-(2-Acetylamino-acetylamino)-4-phenyl-butyric acid ethyl ester [ No CAS ]

Reference： [1]Tetrahedron Letters,2002,vol. 43,p. 4161 - 4165

6
[ 90940-54-8 ]
(-)-ethyl (R)-2-amino-4-cyclohexylbutyrate hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;5% rhodium-on-charcoal; In ethanol; water; at 50℃; under 51716.2 Torr; for 18h;	6-B: D-Homophenylalanine ethyl ester hydrochloride (6-A) (25.0 g, 102.5 mmol) is dissolved in 10% aqueous EtOH (500 mL). A catalytic amount of 5% Rh/C is added, and the reaction placed under an atmosphere of H2 (1000 psi), stirred, and heated to 50 C. After 18 h, the reaction is cooled to room temperature, the H2 gas supply is removed, and the vessel brought to atmospheric pressure. The catalyst is filtered through Celite, and the solvent removed in vacuo, to afford D-Homocyclohexylalanine ethyl ester hydrochloride as a white powder.

Reference： [1]Synthesis,2003,p. 1679 - 1682
[2]Patent: US2008/176901,2008,A1 .Location in patent: Page/Page column 11

7
(-)-ethyl (R)-2-N-benzylamino-4-phenylbutyrate hydrochloride [ No CAS ]
[ 90940-54-8 ]

Reference： [1]Synthesis,2003,p. 1679 - 1682

8
[ 103-71-9 ]
[ 90940-54-8 ]
[ 1001646-78-1 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In N,N-dimethyl-formamide; at 20℃;	D-Homophenylalanine ethyl ester hydrochloride (2.43 g, 10.0 mmol) and Et3N (1.4 mL, 20.0 mmol) are dissolved in DMF (20 mL) and stirred at room temperature. Phenyl isocyanate (1.55 g, 13.0 mmol) is added dropwise and the reaction mixture is stirred overnight. The reaction is diluted with EtOAc (200 mL), and washed with water (100 mL), 1N HCl (2×100 mL), saturated aqueous NaHCO3 (2×100 mL), brine (100 mL), and dried with MgSO4. The solvent is evaporated to dryness, and the residue is dissolved in dioxane (20 mL). LiOH.H2O (630 mg, 15.0 mmol) dissolved in water (15 mL) is added, and the reaction mixture stirred at room temperature until the ethyl ester had disappeared (by TLC and LCMS). The solvent is removed in vacuo and the crude material is partitioned with EtOAc (100 mL) and 1N HCl (100 mL). The aqueous layer is extracted with EtOAc (2×50 mL) and the combined organic phases are washed with 1M NaHSO4 (2×50 mL) and brine (100 mL), and dried with MgSO4. The solvent is evaporated and the crude material purified by flash chromatography (EtOAc:Hexanes gradient) to afford Reference compound 12 as a white powder.

Reference： [1]Patent: US2007/275906,2007,A1 .Location in patent: Page/Page column 22

9
[ 124-63-0 ]
[ 90940-54-8 ]
[ 1001646-79-2 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 6h;	D-Homophenylalanine ethyl ester hydrochloride (5.00 g, 20.5 mmol) and DIEA (8.7 mL, 51.25 mmol) are dissolved in THF (100 mL), and stirred at room temperature. Mesyl chloride (1.67 mL, 21.52 mmol) is added dropwise, and the reaction stirred for 6 hours at room temp. The THF is evaporated and the crude dissolved in EtOAc (100 mL) and washed with water (100 mL), 1N HCl (2×100 mL) and brine (100 mL), and dried (MgSO4). The solvent is removed in vacuo, and the crude material purified with flash chromatography (hexanes:EtOAc) to afford the ethyl ester. The ethyl ester is dissolved in dioxane (50 mL), and stirred at room temperature. LiOH.H2O (1.00 mg, 24 mmol) dissolved in water (20 mL) is added, and the reaction stirred until the ethyl ester had disappeared (by TLC and LCMS). The solvent is removed in vacuo, and the crude material is partitioned with EtOAc (50 mL) and 1N HCl (50 mL). The aqueous layer is extracted with EtOAc (2×50 mL), and the combined organic phases are washed with 1M NaHSO4 (2×50 mL) and brine (50 mL), and dried with MgSO4. The solvent is evaporated, and the crude material purified by flash chromatography (EtOAc:Hexanes gradient) to afford Reference compound 14 as a white powder.
	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 6h;	4-B: D-Homophenylalanine ethyl ester hydrochloride (5.00 g, 20.5 mmol) and DIEA (8.7 mL, 51.25 mmol) are dissolved in THF (100 mL) and stirred at room temperature. Mesyl chloride (1.67 mL, 21.52 mmol) is added dropwise, and the reaction stirred for 6 h at room temp. The THF is evaporated; and the crude residue is dissolved in EtOAc (100 mL), washed with water (100 mL), 1N HCl (2*100 mL) and brine (100 mL), and dried (MgSO4). The solvent is removed in vacuo and the crude material is purified with flash chromatography (Hexanes:EtOAc) to afford the ethyl ester.
	With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 6h;	D-Homophenylalanine ethyl ester hydrochloride (5.00 g, 20.5 mmol) and DIEA (8.7 mL, 51.25 mmol) are dissolved in THF (100 mL) and stirred at room temperature. Mesyl chloride (1.67 mL, 21.52 mmol) is added dropwise, and the reaction stirred for 6h at room temp. The THF is evaporated, and the crude dissolved in EtOAc (100 mL) and washed with water (100 mL), IN HCl (2 x 100 mL) and brine (100 mL), and dried (MgSO4). The solvent is removed in vacuo and the crude material purified with flash chromatography (Hexanes:EtOAc) to give the ethyl ester. The resulting ethyl ester is dissolved in dioxane (50 mL) and stirred at room temperature. LiOH^H2O (1.00 mg, 24 mmol) dissolved in water (20 mL) is added, and the reaction stirred until the ethyl ester had disappeared (by TLC and LCMS). The solvent is removed in vacuo and the crude material is partitioned with EtOAc (50 mL) and IN HCl (50 mL). The aqueous layer is extracted with EtOAc (2 x 50 mL) and the combined organic phases are washed with IM NaHSO4 (2 x 50 mL) and brine (50 mL), and dried with MgSO4. The solvent is evaporated and the crude material purified by flash <n="30"/>chromatography (EtOAc :Hexanes gradient) to give Reference Compound 7 as a white powder.

With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at 20℃; for 6h;

D-Homophenylalanine ethyl ester hydrochloride (5.00 g, 20.5 mmol) and DIPEA(8.7 mL, 51.25 mmol) are dissolved in THF (100 mL) and stirred at room temperature. <n="22"/>Mesyl chloride (1.67 mL, 21.52 mmol) is added dropwise, and the reaction stirred 6h at room temperature. The THF is evaporated; and the crude dissolved in EtOAc (100 mL) and washed with water (100 mL), IN HCl (2 x 100 mL) and brine (100 mL), and dried (MgSO4). The solvent is removed in vacuo and the crude material purified with flash chromatography (Hexanes:EtOAc) to afford the ethyl ester. The ethyl ester is dissolved in dioxane (50 mL) and stirred at room temperature. LiOH»H2O (1.00 mg, 24 mmol) dissolved in water (20 mL) is added and the reaction stirred until the ethyl ester had disappeared (by TLC and LCMS). The solvent is removed in vacuo and the crude material is partitioned with EtOAc (50 mL) and IN HCl (50 mL). The aqueous layer is extracted with EtOAc (2 x 50 mL) and the combined organic phases are washed with IM NaHSO4 (2 x 50 mL) and brine (50 mL), and dried with MgSO4. The solvent is evaporated and the crude material purified by flash chromatography (EtOAc :Hexanes gradient) to afford Reference compound 1 as a white powder.

Reference： [1]Patent: US2007/275906,2007,A1 .Location in patent: Page/Page column 23
[2]Patent: US2008/176901,2008,A1 .Location in patent: Page/Page column 10
[3]Patent: WO2008/97673,2008,A1 .Location in patent: Page/Page column 28-29
[4]Patent: WO2008/97676,2008,A1 .Location in patent: Page/Page column 20-21

10
[ 115016-95-0 ]
[ 90940-54-8 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 1583 - 1587

11
[ 125639-64-7 ]
[ 90940-54-8 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 1583 - 1587

12
[ 146912-63-2 ]
[ 90940-54-8 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 1583 - 1587

13
[ 129277-07-2 ]
[ 90940-54-8 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 1583 - 1587

14
[ 71-43-2 ]
1,x-dichloro-octane [ No CAS ]
[ 90940-54-8 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 1583 - 1587

15
[ 1012-05-1 ]
ethyl ester hydrochloride [ No CAS ]
[ 90940-54-8 ]

Yield	Reaction Conditions	Operation in experiment
30.59 g (0.126 mmole, 92%)		A. R-2-Amino-4-phenylbutyric Acid, Ethyl Ester, Hydrochloride STR15 A sample of R(-)-2-amino-4-phenylbutyric acid, [alpha]D25 -44.1 (1N HCl), (24.54 g, 0.137 mole) was converted to its ethyl ester hydrochloride using the procedure of Example 3. The yield of product was 30.59 g (0.126 mmole, 92%).

Reference： [1]Patent: US4439364,1984,A

16
[ 5781-53-3 ]
[ 90940-54-8 ]
[ 1083407-32-2 ]

Yield	Reaction Conditions	Operation in experiment
78%	With triethylamine; In dichloromethane; at 0 - 20℃; for 1.08333h;Inert atmosphere;	N-(Methyloxalyl)-D-homophenylalanine ethyl ester (12c)To a solution of <strong>[90940-54-8]D-homophenylalanine ethyl ester hydrochloride</strong> (972 mg, 4.00 mmol) in anhydrous CH2Cl2 (25 mL) were added Et3N (890 mg, 4.40 mmol) and methyloxalyl chloride (539 mg, 8.80 mmol) at 0C under nitrogen. The mixture was stirred for 5 min at 0C and then for 1 hr at room temperature, washed with sat. NaHCO3 (20 mL), dried over Na2SO4, filtered and evaporated. The crude product was purified by column chromatography (petroleum ether 40-60 : EtOAc 8:2 to 6:4) to yield 915 mg (78%) of 12c as a white solid.

Reference： [1]Journal of Medicinal Chemistry,2008,vol. 51,p. 7053 - 7056
[2]Patent: WO2010/43866,2010,A2 .Location in patent: Page/Page column 67

17
[ 90940-54-8 ]
[ 761373-40-4 ]

Reference： [1]Organic Syntheses,2010,vol. 87,p. 310 - 316

18
[ 118-48-9 ]
[ 90940-54-8 ]
[ 1316742-31-0 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 5769 - 5785

19
[ 90940-54-8 ]
[ 1316742-38-7 ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 5769 - 5785

20
[ 90940-54-8 ]
(+)-2-(R)-{2-[(1H-indole-2-carbonyl)amino]benzoylamino}-4-phenylbutyric acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2011,vol. 54,p. 5769 - 5785

21
[ 123-11-5 ]
[ 90940-54-8 ]
C₂₆H₂₆N₄O₅S [ No CAS ]

Reference： [1]RSC Advances,2018,vol. 8,p. 22498 - 22505

22
[ 2295-31-0 ]
[ 123-11-5 ]
[ 109-77-3 ]
[ 90940-54-8 ]
C₂₆H₂₈N₄O₅S [ No CAS ]

Reference： [1]RSC Advances,2018,vol. 8,p. 22498 - 22505

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Ghs Precautionary Statements

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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
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P304	IF INHALED:
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P306	IF ON CLOTHING:
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P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
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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P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P342	If experiencing respiratory symptoms:
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P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
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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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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. 90940-54-8 ] {[proInfo.proName]}

Quality Control of [ 90940-54-8 ]

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[ 90940-54-8 ] Synthesis Path-Upstream 1~6

[ 90940-54-8 ] Synthesis Path-Downstream 1~22

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Amino Acid Derivatives

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[ 90940-54-8 ]