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3-Cyano Gimeracil methyl ether-13C3

CAT: 0804-HY-143687S-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-143687S-01Size:500 µg
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Description
3-Cyano Gimeracil methyl ether-13C3 is the 13C-labeled 5-Chloro-4-methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile.
CAS Number
1391054-70-8
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Smiles
N#CC1=[13C]([13C](Cl)=[13CH]NC1=O)OC
Molecular Formula
C4 13C3H5ClN2O2
Molecular Weight
187.56
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

3-Cyano Gimeracil-13C3 Methyl Ether
CAS Number1391054-70-8
PubChem CID71315043
IUPAC Name5-chloro-4-methoxy-2-oxo-(4,5,6-13C3)1H-pyridine-3-carbonitrile
Molecular FormulaC7H5ClN2O2
Molecular Weight187.56
XLogP0.2
Topological Polar Surface Area62.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity335
SMILES
CO[13C]1=C(C(=O)N[13CH]=[13C]1Cl)C#N
InChI
InChI=1S/C7H5ClN2O2/c1-12-6-4(2-9)7(11)10-3-5(6)8/h3H,1H3,(H,10,11)/i3+1,5+1,6+1
InChIKey
NSFMNXCAJNVYKF-GDTGSDDISA-N
Chemical Structure
2D Structure
2D structure of 3-Cyano Gimeracil-13C3 Methyl Ether
CAS: 1391054-70-8
CID: 71315043
Formula: C7H5ClN2O2
MW: 187.56
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.56
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass187.0140196
Monoisotopic Mass187.0140196
Topological Polar Surface Area62.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity335
Isotope Atom Count3
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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