Amisulpride Impurity 15

CAT: 1596-AR-A06290-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A06290-02Size:25 Units

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CAS Number

1823413-49-5

Molecular Formula

C9H8N2O3S

Molecular Weight

224.23

API Name

Amisulpride

Chemical Information

CID 130155367

CAS Number	1823413-49-5
PubChem CID	130155367
IUPAC Name	methyl 4-amino-2-hydroxy-5-thiocyanatobenzoate
Molecular Formula	C9H8N2O3S
Molecular Weight	224.24
XLogP	1.9
Topological Polar Surface Area	122
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	288

SMILES

COC(=O)C1=CC(=C(C=C1O)N)SC#N

InChI

InChI=1S/C9H8N2O3S/c1-14-9(13)5-2-8(15-4-10)6(11)3-7(5)12/h2-3,12H,11H2,1H3

InChIKey

AZBAJFCAMYFNRE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1823413-49-5

CID: 130155367

Formula: C9H8N2O3S

MW: 224.24

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	224.24
XLogP3	1.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	224.02556330
Monoisotopic Mass	224.02556330
Topological Polar Surface Area	122 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	288
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