methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride CAS#: 851785-21-2; ChemWhat Code: 1247767

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Namemethyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride
IUPAC Namemethyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
Molecular StructureStructure of methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride CAS 851785-21-2
CAS Registry Number 851785-21-2
EINECS NumberNo data available
MDL NumberMFCD29037384
Beilstein Registry NumberNo data available
Synonymsmethyl (2s)-2-amino-3-(3-(methylsulfonyl)phenyl)propionate hydrochloride, methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride
Molecular FormulaC11H16ClNO4S
Molecular Weight293.767
InChIInChI=1S/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-;/m0./s1
InChI KeyVUUYKOLKOIYVCR-PPHPATTJSA-N
Canonical SMILESCOC(=O)[C@H](Cc1cccc(c1)S(=O)(=O)C)N.Cl
Patent Information
Patent IDTitlePublication Date
WO2019/73325NOVEL PROCESS FOR THE PREPARATION OF LIFITEGRAST2019

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzOriginal Text (NMR Spectroscopy)
1Hd(4)-methanol4001H NMR (400 MHz, CD30D) : 8 7.95 (m, 1H), 7.87 (s, 1H), 7.64 (m, 2H), 4.44 (t, J= 6. 85 Hz, 1H), 3.82 (s, 3H), 3.41 (m, 1H), 3.29 (m, 1H), 3.13 (s, 3H) ppm
Description (Mass Spectrometry)Comment (Mass Spectrometry)
ESI (Electrospray ionisation)Molecular peak

Route of Synthesis (ROS)

Route of Synthesis (ROS) of methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride CAS 851785-21-2
Route of Synthesis (ROS) of methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride CAS 851785-21-2
ConditionsYield
With hydrogen; palladium on activated charcoal In methanol

Experimental Procedure
The compound 8.9 was hydrogenated (Pd/C, MeOH,) with a hydrogen balloon to afford compound 8.4 (yield 98%). ESI-MS (m/z) : (M+H+) 258.		98%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNot dangerous goods
Under the room temperature and away from light
HS Code294200
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight293.771
logP1.141
HBA5
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)94.84
Rotatable Bond (RotB)5
Matching Veber Rules2
Use Pattern
methyl (S)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride CAS#: 851785-21-2 Used as the Intermediate of lifitegrast.

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