Dutasteride Impurity 18

CAT: 1596-AR-D06072-03Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D06072-03Size:100 Units

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CAS Number

4640-41-9

Synonyms

4,5-dichloro-3,6-dihydroxyphthalonitrile

Molecular Formula

C8H2Cl2N2O2

Molecular Weight

229.02"

API Name

Dutasteride

Chemical Information

4,5-Dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile

CAS Number	4640-41-9
PubChem CID	299493
IUPAC Name	4,5-dichloro-3,6-dihydroxybenzene-1,2-dicarbonitrile
Molecular Formula	C8H2Cl2N2O2
Molecular Weight	229.02
XLogP	3
Topological Polar Surface Area	88
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	14
Formal Charge	0
Complexity	286

SMILES

C(#N)C1=C(C(=C(C(=C1O)Cl)Cl)O)C#N

InChI

InChI=1S/C8H2Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13/h13-14H

InChIKey

QNDGAROPZNKYNK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4640-41-9

CID: 299493

Formula: C8H2Cl2N2O2

MW: 229.02

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	229.02
XLogP3	3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	227.9493327
Monoisotopic Mass	227.9493327
Topological Polar Surface Area	88 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	286
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