Methyl L-phenylalaninate hydrochloride

Iupac Name：methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

Molecular Weight：215.677

Modify Date.: 2023-02-09 14:13

Introduction: Protected (S) enantiomer of the amino acid Phenylalanine. Methyl L-phenylalaninate hydrochloride Preparation Products And Raw materials Preparation Products View more+

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1. Names and Identifiers

1.1 Name: Methyl L-phenylalaninate hydrochloride
1.2 Synonyms: (S)-2-AMINO-3-PHENYL-PROPIONIC ACID METHYL ESTERHYDROCHLORIDE 4H-Furo[3,2-d]-1,3,2-dioxaphosphorin-7-ol, 6-[6-amino-8-[(4-chlorophenyl)thio]-9H-purin-9-yl]tetrahydro-2-hydroxy-, 2-oxide 6-[6-Amino-8-(4-chloro-phenylsulfanyl)-purin-9-yl]-2-oxo-tetrahydro-2λ*5*-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 6-{6-Amino-8-[(4-chlorophenyl)sulfanyl]-9H-purin-9-yl}tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide EINECS 231-383-4 H-PHE-OME·HCL H-Phe-OMe.HCl H-Phe-OMe·HCl Methyl L-phenylalaninate H-Phe-OmeHCl L-Phenylalanine methyl ester hydrochloride L-Phenylalanine methyl·hydrochloric acid L-Phenylalanine, methyl ester, hydrochloride (1:1) L-Phe-OMe.HCL Methyl (2S)-2-amino-3-phenylpropanoate hydrochloride methyl (2S)-2-amino-3-phenylpropanoate,hydrochloride Methyl L-phenylalani MFCD00012489 N-ω-Nitro-D-arginine Phenylalanine, methyl ester, hydrochloride (1:1) PHENYLALANINE-OME HCL

1.3 CAS No.: 7524-50-7

1.4 CID: 75736

1.5 EINECS(EC#): 231-383-4

1.6 Molecular Formula: C10H14ClNO2 (isomer)

1.7 Inchi: InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H/t9-;/m0./s1

1.8 InChkey: SWVMLNPDTIFDDY-FVGYRXGTSA-N

1.9 Canonical Smiles: COC(=O)C(CC1=CC=CC=C1)N.Cl

1.10 Isomers Smiles: COC(=O)[C@H](CC1=CC=CC=C1)N.Cl

2. Properties

2.1 Density: 1.0920

2.1 Melting point: 156-160℃

2.1 Boiling point: 264.2 °C at 760 mmHg

2.1 Refractive index: 38 ° (C=2, EtOH)

2.1 Flash Point: 126 °C

2.1 Precise Quality: 215.07100

2.1 PSA: 52.32000

2.1 logP: 2.23170

2.1 Solubility: It is soluble in methanol. (5mg/ ml-clear colorless solution)

2.2 Appearance: White to off-white Fine Crystalline Powder

2.3 Storage: Hygroscopic. Ambient temperatures.

2.4 Chemical Properties: white to off-white fine crystalline powder

2.5 Color/Form: White to off-white

2.6 Water Solubility: It is soluble in methanol. (5mg/ ml-clear colorless solution)

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: -20°C

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 4 companies. For more detailed information, please visit ECHA C&L website

Of the 2 notification(s) provided by 3 of 4 companies with hazard statement code(s):

H302 (33.33%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (33.33%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (33.33%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501

3.2 Usage: Protected (S) enantiomer of the amino acid Phenylalanine. Methyl L-phenylalaninate hydrochloride Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Hazard Codes: Xi; C

4.1 Risk Statements: 36/37/38-34

4.1 Safety Statements: S24/25

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H302

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

4.1 WGK Germany: 3

4.1 Safety: Safty information about Methyl L-phenylalaninate hydrochloride (CAS NO.7524-50-7) is:
Hazard Codes:?Xi,?C
Risk Statements: 36/37/38-34?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R34:Causes burns.
Safety Statements: 24/25-45-36/37/39-27-26?
S24/25:Avoid contact with skin and eyes.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S27:Take off immediately all contaminated clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
HazardClass: IRRITANT
HS Code: 29224995

4.2 Sensitive: Hygroscopic

4.3 Specification: ?Methyl L-phenylalaninate hydrochloride , its cas register number is 7524-50-7. It also can be called?L-Phenylalanine, methyl ester, hydrochloride ; Methyl (2S)-2-amino-3-phenylpropanoate hydrochloride ; L-Phenylalanine methyl ester hydrochloride .It is a?white to off-white fine crystalline powder.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

7. Synthesis Route

7524-50-7Total: 33 Synthesis Route

63-91-2 520 Suppliers

7524-50-7 198 Suppliers

Literatures:
US5801249 A1, ;
Yield: ~99%

150-30-1 329 Suppliers

7524-50-7 198 Suppliers

Literatures:
Advanced Synthesis and Catalysis, , vol. 354, # 17 p. 3327 - 3332
Yield: null

100-39-0 139 Suppliers

7524-50-7 198 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 63, # 23 p. 8094 - 8095
Yield: null

View all

8. Precursor and Product

precursor:

63-91-2

13734-34-4

66399-75-5

5619-07-8

106018-94-4

51987-73-6

2577-90-4

2688-22-4

2311-21-9

67-56-1

13200-85-6

17349-27-8

203873-67-0

17193-31-6

100-39-0

108321-83-1

196214-22-9

150-30-1

35909-92-3

View all

product :

26049-94-5

3063-05-6

30189-48-1

2899-07-2

3918-92-1

17193-39-4

38017-65-1

13122-90-2

13122-91-3

52071-65-5

65864-22-4

18934-57-1

6464-80-8

63-91-2

62023-65-8

82495-70-3

744-59-2

3235-14-1

2566-22-5

1738-78-9

18450-45-8

38991-87-6

1510-04-9

35909-92-3

13589-02-1

View all

9. Other Information

9.0 Usage: Methyl L-phenylalaninate hydrochloride is used in pharmaceutical, food,animal feed,cosmetic,bio-chemical research etc.

9.1 BRN: 3597948

9.2 Chemical Properties: white to off-white fine crystalline powder

9.3 Uses: Protected (S) enantiomer of the amino acid Phenylalanine.

10. Computational chemical data

Molecular Weight: 215.677g/mol
Molecular Formula: C₁₀H₁₄ClNO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 215.0713064
Monoisotopic Mass: 215.0713064
Complexity: 164
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 52.3
Heavy Atom Count: 14
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCjBmAYyCIBABACIAiDSCAACAAAgAAAIiIGAAIgKIDKAkRGBIAAkkAAIiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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L-phenylalanine methyl ester hydrochloride