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NAPQI

CAT: 0013-GTR19213329Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19213329Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A toxic byproduct, iminoquinone metabolite of acetaminophen that covalently binds to the active site of MIF.
CAS Number
50700-49-7
Purity
>98%
Smiles
C (/N=C1\C=CC (=O) C=C\1) (=O) C
Molecular Formula
C8H7NO2
Molecular Weight
149.146682024002
Notes
For research use only.

Chemical Information

Acetimidoquinone

N-acetyl-1,4-benzoquinone imine is a quinone imine and a ketoimine. It is functionally related to a 1,4-benzoquinone imine.

CAS Number50700-49-7
PubChem CID39763
IUPAC NameN-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
Molecular FormulaC8H7NO2
Molecular Weight149.15
XLogP0.1
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity266
SMILES
CC(=O)N=C1C=CC(=O)C=C1
InChI
InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKey
URNSECGXFRDEDC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetimidoquinone
CAS: 50700-49-7
CID: 39763
Formula: C8H7NO2
MW: 149.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight149.15
XLogP30.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass149.047678466
Monoisotopic Mass149.047678466
Topological Polar Surface Area46.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity266
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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