Lifitegrast Impurity 34 HCl

CAT: 1596-AR-L07236-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-L07236-01Size:10 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2049127-88-8

Molecular Formula

C17H19NO4S. HCl

Molecular Weight

333.40 36.46

API Name

Lifitegrast

Chemical Information

(R)-Benzyl 2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride

CAS Number	2049127-88-8
PubChem CID	127264609
IUPAC Name	benzyl (2R)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
Molecular Formula	C17H20ClNO4S
Molecular Weight	369.9
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	24
Formal Charge	0
Complexity	479

SMILES

CS(=O)(=O)C1=CC=CC(=C1)C[C@H](C(=O)OCC2=CC=CC=C2)N.Cl

InChI

InChI=1S/C17H19NO4S.ClH/c1-23(20,21)15-9-5-8-14(10-15)11-16(18)17(19)22-12-13-6-3-2-4-7-13;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m1./s1

InChIKey

QMFDSGLDMSBMLX-PKLMIRHRSA-N

Chemical Structure

2D Structure

CAS: 2049127-88-8

CID: 127264609

Formula: C17H20ClNO4S

MW: 369.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	369.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	369.0801570
Monoisotopic Mass	369.0801570
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	479
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes