Lesinurad Impurity E

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CAT#:1596-AR-L01379-05Size:150

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CAS Number

1210330-64-5

Synonyms

2- ((5-bromo-4- (naphthalen-1-yl) -4H-1,2,4-triazol-3-yl) thio) aceticacid

Molecular Formula

C14H10BrN3O2S

Molecular Weight

364.22

API Name

Lesinurad

Chemical Information

Lesinurad Impurity 9 (Lesinurad Impurity E)

CAS Number	1210330-64-5
PubChem CID	59223158
IUPAC Name	2-[(5-bromo-4-naphthalen-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
Molecular Formula	C14H10BrN3O2S
Molecular Weight	364.22
XLogP	3.8
Topological Polar Surface Area	93.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	387

SMILES

C1=CC=C2C(=C1)C=CC=C2N3C(=NN=C3Br)SCC(=O)O

InChI

InChI=1S/C14H10BrN3O2S/c15-13-16-17-14(21-8-12(19)20)18(13)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,19,20)

InChIKey

FYTUXVMZGZEASH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1210330-64-5

CID: 59223158

Formula: C14H10BrN3O2S

MW: 364.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	364.22
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	362.96771
Monoisotopic Mass	362.96771
Topological Polar Surface Area	93.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	387
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	1
Compound Is Canonicalized	Yes