[ CAS No. 1534-90-3 ] {[proInfo.proName]}

Name: 1534-90-3|(S)-Ethyl 2-amino-3-(4-fluorophenyl)propanoate hydrochloride|97%
Brand: Ambeed
SKU: A174909
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2D 3D

Structure of 1534-90-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1534-90-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1534-90-3 ]

SDS Specification

Alternatived Products of [ 1534-90-3 ]

Product Details of [ 1534-90-3 ]

CAS No. :	1534-90-3	MDL No. :	MFCD02259530
Formula :	C₁₁H₁₅ClFNO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMTPBETYAVWMHD-PPHPATTJSA-N
M.W :	247.69	Pubchem ID :	56777149
Synonyms :

Calculated chemistry of [ 1534-90-3 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.55
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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.666 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.489 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.136 mg/ml ; 0.000551 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 1534-90-3 ]

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 [ 1534-90-3 ]

* 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 [ 1534-90-3 ]
Downstream synthetic route of [ 1534-90-3 ]

[ 1534-90-3 ] Synthesis Path-Upstream 1~1

1
[ 1132-68-9 ]
[ 1534-90-3 ]

Yield	Reaction Conditions	Operation in experiment
98%	With hydrogenchloride In ethanol	Example 1 L-Melphalanyl-L-p-fluorophenylalanine ethyl ester hydrochloride (J1) L-p-Fluorophenylalanine (217 mg, 1.18 mmol) was dissolved in EtOH (5 ml) previously bubbled with HCl. The reaction was brought to 100° C. and was allowed to reflux for 18 hours. The solvent was evaporated off and the product was dried under high vacuum, affording L-p-fluorophenylalanine ethyl ester hydrochloride as dry white crystals (98percent). ¹H NMR: (CD₃OD) δ 7.30-7.26 (m, 2H, Ph-H), 7.13-7.06 (m, 2H, Ph-H), 4.29-4.22 (m, 2H, CH₂-Ph), 3.31-3.10 (m, 3H, CH₂CH₃, α-H), 1.24 (t, 3H, CH₂CH₃).

Reference： [1] Patent: US2004/97421, 2004, A1,

[ 1534-90-3 ] Synthesis Path-Downstream 1~17

1
[ 800401-88-1 ]
[ 1534-90-3 ]
2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbony)amino]-3-(S)-(4-fluorophenyl)propionic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃; for 16.0h;	To a solution OF 2-AMINO-3- (S)- (4-FLUOROPHENYL) propionic acid ethyl ester hydrochloride (0.530g, 2. 14MMOL) in DMF (15mL) was added DIPEA (1. 3mL, 7. 49MMOL), HOBt (0.290g, 2. 14MMOL), 5-cyano-lH-pyrrolo [2,3-c] pyridine-2- carboxylic acid (Preparation 62,0. 400g, 2. 14MMOL) and EDCI (0.492g, 2.57mmol). The reaction mixture was stirred at rt for 16H. Reaction mixture was concentrated in vacuo and the residue was partitioned between water (150ML) and ethyl acetate (200mL). Organic phase was separated and the aqueous phase was further extracted with ethyl acetate (200mL). The combined organic extracts were washed with saturated NAHC03 (75mL), saturated sodium chloride (LOOML), dried (MGS04), filtered and concentrated in vacuo to give the title compound. m/z (ES+) = 381 [M+ H] + ; RT = 4. 79MIN.

Reference： [1]Patent: WO2004/104001,2004,A2 .Location in patent: Page 160-161

2
[ 800402-07-7 ]
[ 1534-90-3 ]
2-(S)-[(6-chloro-1H-pyrrolo[2,3-b]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propionic acid ethyl eter [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; for 16.0h;	To a solution OF 6-CHLORO-LH-PYRROLO [2,3b] pyridine-2-carboxylic acid (Preparation 110,450mg, 2. 29MMOL) in DMF (20mL) was added 4-fluoro phenylalanine ethyl ester hydrochloride (624mg, 2. 52MMOL), DIPEA (1.40mL, 8. 01MMOL) and HOBt. (386mg, 2.52mmol) and the reaction stirred. After 5min EDCI (570mg, 2. 98mmol) was added and stirring continued for 16HR. Solvent was removed in vacuo then crude material partitioned between ethyl acetate (75mL) and water (50mL). Organics were washed with NAHCO3 solution (3X50ML) then brine (2X50ML), dried (MgS04) and THE solvent removed in vacuo to give the title compound. m/z (ES+) = 389.90 [M+ H] + ; RT = 3. 79MIN.

Reference： [1]Patent: WO2004/104001,2004,A2 .Location in patent: Page 151

3
[ 1534-90-3 ]
[ 98264-52-9 ]
2-(2-benzyloxycarbonylamino-5-tert-butoxycarbonylamino-pentanoylamino)-3-(4-fluoro-phenyl)-propionic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In pyridine; dichloromethane; at 20℃;	To generate the present embodiment, the first, peptide-coupling step involved the addition of H-4-F-Phe-OEt HCl to Z-D-Ornithine(Boc)-OH (Bachem, Cat. No. C-30702) with EDC and HOBT and CH2Cl2 and then pyridine, as follows:[0123] As the product resulting from the first synthesis step was the complete 2-(2- Benzyloxycarbonylamino-5-tert-butoxycarbonylamino-pentanoylamino)-3-(4-fluoro-phenyl)- propionic acid ethyl ester molecule, no subsequent steps were performed.

Reference： [1]Patent: WO2007/27742,2007,A2 .Location in patent: Page/Page column 34

4
[ 1534-90-3 ]
[ 2274-58-0 ]
2-(2,5-bis-benzyloxycarbonylamino-pentanoylamino)-3-(4-fluoro-phenyl)-propionic acid ethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In pyridine; dichloromethane; at 20℃; for 0.333333h;	In step 1 , to a round bottomed flask containing Z-D-Ornithine(Z)-OH (1.24 mmol, 0.500 g) (Bachem, Cat. No. C-2965), H-4-F-Phe-OEt HCl (1.31 mmol, 0.326 g) (Bachem, Cat. No. F-3820), EDC (1.37 mmol, 0.262 g) (Cat. No. 39391, Aldrich Chem. Co., Milwaukee, WI) and HOBT (1-Hydroxybenzotriazole hydrate) (1.37 mmol, 0.185 g) (Cat. No. 157260, Aldrich Chem. Co., Milwaukee, WI) was added 8 mL Of CH2Cl2 followed by 0.55 niL (5 mmol) of pyridine. Thus, as may be readily appreciated, in the precursor molecules (M) was ethoxy, (J) wasj^ra-fluorobenzyl, and (L) was -(CHa)3NH-. The contents were stirred at room temperature for 20 minutes and than 1.5 mL of anhydrous DMF was added. After stirring for 5 hours, the contents were diluted with 80 mL of ethyl acetate and than washed with saturated 10% citric acid, saturated sodium bicarbonate and brine respectively. The organic layer was dried over sodium sulfate and concentrated under reduced pressure to yield a white solid. The solid was recrystallized in ethyl acetate/hexane/methanol to afford a white crystalline solid (0.52 grams). The contents of the mother liquor were concentrated and purified using flash column chromatography (60% ethyl acetate/ 40% hexane), giving an additional 0.2 grams of product (98% combined yield from two recrystallizations). EPO <DP n="35"/>[0119] Because the resulting product represented the final form of the present embodiment, no additional steps were required.

Reference： [1]Patent: WO2007/27742,2007,A2 .Location in patent: Page/Page column 33-34

5
[ 1132-68-9 ]
[ 1534-90-3 ]
L-Melphalanyl-L-p-fluorophenylalanine ethyl ester hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98%	With hydrogenchloride; In ethanol;	Example 1 L-Melphalanyl-L-p-fluorophenylalanine ethyl ester hydrochloride (J1) L-p-Fluorophenylalanine (217 mg, 1.18 mmol) was dissolved in EtOH (5 ml) previously bubbled with HCl. The reaction was brought to 100 C. and was allowed to reflux for 18 hours. The solvent was evaporated off and the product was dried under high vacuum, affording L-p-fluorophenylalanine ethyl ester hydrochloride as dry white crystals (98%). 1H NMR: (CD3OD) delta 7.30-7.26 (m, 2H, Ph-H), 7.13-7.06 (m, 2H, Ph-H), 4.29-4.22 (m, 2H, CH2-Ph), 3.31-3.10 (m, 3H, CH2CH3, alpha-H), 1.24 (t, 3H, CH2CH3).

Reference： [1]Patent: US2004/97421,2004,A1

6
[ 1534-90-3 ]
[ 33305-77-0 ]
ethyl (2S)-2-[[(2S)-3-(4-nitrophenyl)-2-(tert-butoxycarbonylamino)propanoyl]amino]-3-(4-fluorophenyl)propanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
82%	With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In water; acetone; at 20℃; for 18.5h;Inert atmosphere;	To a reactor with overhead stirring, equipped with nitrogen inlet and reflux condenser, was charged Boc-nitrophenylalanine (compound (IVc)) (35.0 g, 112.8 mmol, 1 eq.), followed by acetone (420 mL), N-methylmorpholine (43.4 mL, 394.8 mmol, 3.5 eq.), fiuoro-L- phenylalanine ethyl ester hydrochloride (compound (V)) (28.5 g, 115 mmol, 1.02 eq.), EDC (23.8 g, 124.1 mmol, 1.1 eq.) and HOBt-H20 (1.7 g, 11.3 mmol, 0.1 eq.). The slurry was stirred at room temperature for 18.5 h which led to full consumption of compound (IVc) according to HPLC. Water (180 mL) and 2-MeTHF (965 mL) were charged. Approximately 640 g solvent was then removed by evaporation (Tj: 35 C) from the clear two phase orange mixture. 360 mL 2-MeTHF was then added and evaporated off twice. The water phase was acidified to pH 3 via addition of 58 mL 2 M sulfuric acid. The organic layer was heated to 35-40 C and was then sequentially washed with water (90 mL), twice with saturated aqueous NaHC03 solution (90 mL) and then brine (90 mL) and finally water (90 mL). To the 2- MeTHF dissolved product was added heptane (270 mL) drop wise at 35-40 C before the mixture was allowed to reach room temperature overnight with stirring. Another 135 mL heptane was added drop wise before the beige slurry was cooled to 10 C. The product was isolated and was rinsed with 100 mL cold 2-MeTHF/heptane 6/4. Product compound (Vic) was stored moist (82.5 g). A small sample of the product was analyzed by limit of detection (LOD) which revealed the solid to contain 43.8% solvent residues. Based on this, the purified product was obtained in a yield of 82 %. The purity was determined by HPLC to be: 99.4 area%. 1 H-NMR (300 MHz, DMSO-D6) delta 8.48 (broad d, 1H, J=7.5 Hz), 8.16 (2H, d, J=8.7 Hz), 7.55 (2H, d, J=9 Hz), 7.28 (2H, dd, J=8,7, 8.1 Hz), 7.12-7.02 (3H, m), 4.49 (1H, dd, J=14.4, 7.2 Hz), 4.32-4.24 (1 H, m), 4.04 (2H, dd, J=14.4, 7.2 Hz), 3.08-2.95 (3H,m), 2.84 (1H, dd, J=13.2, 10.8 Hz), 1.27 (s, 9H), 1.11 (3H, t, J=7.2Hz) 13C-NMR (75 MHz, DMSO-D6) delta 171.4 (C=0), 171.2 (C=0), 161.2 (C-F, d, J=242.3 Hz), 155.2 (C=0), 146.6 (C), 146.2 (C), 133.1 (C), 131.1 (2 carbon, CH, d, J=8.3 Hz), 130.6 (2 carbon, CH), 123.1 (C), 114.9 (2 carbon, CH, J=20.4 Hz), 78.1 (C), 60.6 (CH2), 55.1 (CH), 53.6 (CH), 37.3 (CH2), 35.9 (CH2), 28.0 (3 carbons, CH3), 14.0 (CH3)

Reference： [1]Organic Process Research and Development,2019,vol. 23,p. 1191 - 1196
[2]Patent: WO2016/180740,2016,A1 .Location in patent: Page/Page column 34-35

7
[ 1534-90-3 ]
ethyl (2S)-2-[[(2S)-3-(4-aminophenyl)-2-(tert-butoxycarbonylamino)propanoyl]amino]-3-(4-fluorophenyl)propanoate [ No CAS ]

Reference： [1]Patent: WO2016/180740,2016,A1
[2]Organic Process Research and Development,2019,vol. 23,p. 1191 - 1196

8
[ 1534-90-3 ]
4-[bis(2-chloroethyl)amino]-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanyl-4-fluoro-L-phenylalanine ethyl ester [ No CAS ]

Reference： [1]Patent: WO2016/180740,2016,A1
[2]Organic Process Research and Development,2019,vol. 23,p. 1191 - 1196

9
[ 1534-90-3 ]
[ 380449-51-4 ]

Reference： [1]Patent: WO2016/180740,2016,A1

10
[ 1534-90-3 ]
ethyl (2S)-2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanamido]-3-(4-fluorophenyl)propanoate hydrochloride [ No CAS ]

Reference： [1]Patent: WO2016/180740,2016,A1
[2]Organic Process Research and Development,2019,vol. 23,p. 1191 - 1196

11
[ 1534-90-3 ]
[ 41153-30-4 ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3553 - 3574

12
[ 1534-90-3 ]
(5S,10S,11S,14S)-11-benzyl-5,14-di-tert-butyl-3,6,13,16-tetraoxo-8-(4-(pyridin-2-yl)benzyl)-2,17-dioxa-4,7,8,12,15-pentaazaoctadecan-10-yl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3553 - 3574

13
[ 1534-90-3 ]
(5S,10S,11S,14S)-11-benzyl-5,14-di-tert-butyl-3,6,13,16-tetraoxo-8-(4-(pyridin-2-yl)benzyl)-2,17-dioxa-4,7,8,12,15-pentaazaoctadecan-10-yl (S)-2-amino-3-(4-fluorophenyl)propanoate dihydrochloride [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3553 - 3574

14
[ 1534-90-3 ]
[ 24424-99-5 ]
ethyl (S)-2-((tert-butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoate [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2019,vol. 62,p. 3553 - 3574

15
[ 1534-90-3 ]
melflufen chloroacetic acid salt [ No CAS ]

Reference： [1]Organic Process Research and Development,2019,vol. 23,p. 1191 - 1196

16
[ 1534-90-3 ]
C₂₉H₄₀FN₃O₇ [ No CAS ]

Reference： [1]Organic Process Research and Development,2019,vol. 23,p. 1191 - 1196
[2]Organic Process Research and Development,2019,vol. 23,p. 1191 - 1196

17
[ 1534-90-3 ]
[ 26250-84-0 ]
tert-butyl (S)-2-(((S)-1-ethoxy-3-(4-fluorophenyl)-1-oxopropan-2-yl)carbamoyl)piperidine-1-carboxylate [ No CAS ]

Reference： [1],2020

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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. 1534-90-3 ] {[proInfo.proName]}

Quality Control of [ 1534-90-3 ]

Related Doc. of [ 1534-90-3 ]

Product Details of [ 1534-90-3 ]

Calculated chemistry of [ 1534-90-3 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1534-90-3 ]

Application In Synthesis of [ 1534-90-3 ]

[ 1534-90-3 ] Synthesis Path-Upstream 1~1

[ 1534-90-3 ] Synthesis Path-Downstream 1~17

Related Functional Groups of [ 1534-90-3 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1534-90-3 ]