ChemicalBook--->CAS DataBase List--->851785-21-2

851785-21-2

851785-21-2 Structure

851785-21-2 Structure
IdentificationBack Directory
[Name]

methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride
[CAS]

851785-21-2
[Synonyms]

Lifitegrast Intermediate 5
methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate
3-(Methylsulfonyl)-L-phenylalanine methyl ester hydrochloride
METHYL (S)-2-AMINO-3-(3-(METHYLSULFONYL)PHENYL)PROPANOATE HCL
methyl (2S)-2-amino-3-(3-methanesulfonylphenyl)propanoate hydrochloride
(S)-Methyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride
methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride
[Molecular Formula]

C11H16ClNO4S
[MDL Number]

MFCD29037384
[MOL File]

851785-21-2.mol
[Molecular Weight]

293.767
Chemical PropertiesBack Directory
[storage temp. ]

Sealed in dry,Room Temperature
[Appearance]

White to off-white Solid
[InChI]

InChI=1/C11H15NO4S.ClH/c1-16-11(13)10(12)7-8-4-3-5-9(6-8)17(2,14)15;/h3-6,10H,7,12H2,1-2H3;1H/t10-;/s3
[InChIKey]

VUUYKOLKOIYVCR-MEQOOBBNNA-N
[SMILES]

C(C1C=CC=C(S(=O)(=O)C)C=1)[C@H](N)C(=O)OC.Cl |&1:11,r|
Questions And AnswerBack Directory
[Application]

(S)-2-amino-3-methylsulfonyl-phenylpropionate methyl ester hydrochloride can be used as an organic synthesis intermediate and a pharmaceutical intermediate, mainly in laboratory research and development processes and chemical and pharmaceutical synthesis processes.
Spectrum DetailBack Directory
[Spectrum Detail]

methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride(851785-21-2)1HNMR
Hazard InformationBack Directory
[Synthesis]

L-Phenylalanine, 3-(methylsulfonyl)-N-[(phenylmethoxy)carbonyl]-, methyl ester

851785-26-7

methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride

851785-21-2

Hydrogenation of the compound (CAS: 851785-26-7) as starting material was carried out in methanol (MeOH) by hydrogen ballooning with palladium carbon (Pd/C) as catalyst to give compound 8.4 in 98% yield. The product was confirmed by electrospray ionization mass spectrometry (ESI-MS) with a mass-to-charge ratio (m/z) of 258 ([M+H]+).

[References]

[1] Patent: WO2005/44817, 2005, A1. Location in patent: Page/Page column 92-93
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