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Sulfamethazine-13C6

CAT: 0572-TRC-S699073-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-S699073-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
77643-91-5
Synonyms
Benzene-13C6-sulfonamide, 4-amino-N-(4,6-dimethyl-2-pyrimidinyl)- (9CI); Sulfamethazine (phenyl-13C6); Sulfadimidine (phenyl-13C6)
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
Cc1cc(C)nc(NS(=O)(=O)[13c]2[13cH][13cH][13c](N)[13cH][13cH]2)n1
Molecular Formula
13C6 C6 H14 N4 O2 S
Molecular Weight
284.29
InChI
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/i3+1,4+1,5+1,6+1,10+1,11+1
Additionnal Information
IUPAC name: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)(1,2,3,4,5,6-^{13}C_{6})cyclohexa-1,3,5-triene-1-sulfonamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Sulfamethazine-13C6
CAS Number77643-91-5
PubChem CID71312513
IUPAC Name4-amino-N-(4,6-dimethylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
Molecular FormulaC12H14N4O2S
Molecular Weight284.29
XLogP0.3
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count19
Formal Charge0
Complexity377
SMILES
CC1=CC(=NC(=N1)NS(=O)(=O)[13C]2=[13CH][13CH]=[13C]([13CH]=[13CH]2)N)C
InChI
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)/i3+1,4+1,5+1,6+1,10+1,11+1
InChIKey
ASWVTGNCAZCNNR-BULCFLCISA-N
Chemical Structure
2D Structure
2D structure of Sulfamethazine-13C6
CAS: 77643-91-5
CID: 71312513
Formula: C12H14N4O2S
MW: 284.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.29
XLogP30.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass284.10387589
Monoisotopic Mass284.10387589
Topological Polar Surface Area106 Ų
Heavy Atom Count19
Formal Charge0
Complexity377
Isotope Atom Count6
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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