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N-Acetyl Tizanidine-D4

CAT: 1134-ESS0278-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0278-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1276602-33-5
GHS Codes
GHS07
P Phrases
P261, P280
Structure Composition
C 44.07% H 2.02% Cl 11.83% N 23.36% O 5.34% S 10.70% D 2.69%
Synonyms
1-[2-[ (5-Chloro-2,1,3-benzothiadiazol-4-yl) amino]-4,5-dihydro-1H-imidazol-1-yl-d4]-ethanone; 1-Acetyl-N- (5-chloro-2,1,3-benzothiadiazol-4-yl) -4,5-dihydro-1H-imidazol-d4-2-amine
H Phrases
H302, H315, H319, H335
UDF Signal Word
Warning
Hazard Statement
Not dangerous goods.
Applications
Labelled analog of an impurity of Tizanidine
Molecular Formula
C11H6ClN5OSD4
Molecular Weight
299.77637
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
Not dangerous goods.

Chemical Information

N-Acetyl Tizanidine-d4
CAS Number1276602-33-5
PubChem CID71313009
IUPAC Name1-[2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-4,4,5,5-tetradeuterioimidazol-1-yl]ethanone
Molecular FormulaC11H10ClN5OS
Molecular Weight299.77
XLogP1.6
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity407
SMILES
[2H]C1(C(N(C(=N1)NC2=C(C=CC3=NSN=C32)Cl)C(=O)C)([2H])[2H])[2H]
InChI
InChI=1S/C11H10ClN5OS/c1-6(18)17-5-4-13-11(17)14-9-7(12)2-3-8-10(9)16-19-15-8/h2-3H,4-5H2,1H3,(H,13,14)/i4D2,5D2
InChIKey
NBGDKTHDTLEUQJ-CQOLUAMGSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl Tizanidine-d4
CAS: 1276602-33-5
CID: 71313009
Formula: C11H10ClN5OS
MW: 299.77
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.77
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass299.0545658
Monoisotopic Mass299.0545658
Topological Polar Surface Area98.7 Ų
Heavy Atom Count19
Formal Charge0
Complexity407
Isotope Atom Count4
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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