Lifitegrast Impurity 18 HCl

CAT: 1596-AR-L07272-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-L07272-01Size:10 Units

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CAS Number

1289646-93-0

Synonyms

5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid, hydrochloride (1:1)

Molecular Formula

C10H9Cl2NO2. HCl

Molecular Weight

246.09 36.46

API Name

Lifitegrast

Chemical Information

5,7-Dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid hydrochloride

CAS Number	1289646-93-0
PubChem CID	135392590
IUPAC Name	5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid;hydrochloride
Molecular Formula	C10H10Cl3NO2
Molecular Weight	282.5
Topological Polar Surface Area	49.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	262

SMILES

C1CNCC2=CC(=C(C(=C21)Cl)C(=O)O)Cl.Cl

InChI

InChI=1S/C10H9Cl2NO2.ClH/c11-7-3-5-4-13-2-1-6(5)9(12)8(7)10(14)15;/h3,13H,1-2,4H2,(H,14,15);1H

InChIKey

CGXSFPJGZFRGNL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1289646-93-0

CID: 135392590

Formula: C10H10Cl3NO2

MW: 282.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	282.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	280.977712
Monoisotopic Mass	280.977712
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	262
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes