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6-isothiocyanatoquinoxaline

CAT: 1596-AR-B01998-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B01998-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
135306-56-8
Synonyms
6-isothiocyanatoquinoxaline; Quinoxaline 6-Isothiocyanate
Molecular Formula
C9H5N3S
Molecular Weight
187.22
API Name
Brimonidine

Chemical Information

Quinoxaline, 6-isothiocyanato-
CAS Number135306-56-8
PubChem CID15907422
IUPAC Name6-isothiocyanatoquinoxaline
Molecular FormulaC9H5N3S
Molecular Weight187.22
XLogP2.9
Topological Polar Surface Area70.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity225
SMILES
C1=CC2=NC=CN=C2C=C1N=C=S
InChI
InChI=1S/C9H5N3S/c13-6-12-7-1-2-8-9(5-7)11-4-3-10-8/h1-5H
InChIKey
CORXSWKNPSHQAN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Quinoxaline, 6-isothiocyanato-
CAS: 135306-56-8
CID: 15907422
Formula: C9H5N3S
MW: 187.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.22
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass187.02041835
Monoisotopic Mass187.02041835
Topological Polar Surface Area70.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity225
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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