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6-Hydroxy Chlorzoxazone-d2

CAT: 0804-HY-W016221S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W016221S-01Size:1 mg
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Description
6-Hydroxy Chlorzoxazone-d2 is deuterium labeled 5-Chloro-6-hydroxybenzo[d]oxazol-2 (3H) -one.
CAS Number
1432065-00-3
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
ClC1=C(O)C([2H])=C(OC(N2)=O)C2=C1[2H]
Molecular Formula
C7H2D2ClNO3
Molecular Weight
187.58
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

6-Hydroxy chlorzoxazone-d2
CAS Number1432065-00-3
PubChem CID126456096
IUPAC Name5-chloro-4,7-dideuterio-6-hydroxy-3H-1,3-benzoxazol-2-one
Molecular FormulaC7H4ClNO3
Molecular Weight187.57
XLogP1.4
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count12
Formal Charge0
Complexity211
SMILES
[2H]C1=C2C(=C(C(=C1Cl)O)[2H])OC(=O)N2
InChI
InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)/i1D,2D
InChIKey
AGLXDWOTVQZHIQ-QDNHWIQGSA-N
Chemical Structure
2D Structure
2D structure of 6-Hydroxy chlorzoxazone-d2
CAS: 1432065-00-3
CID: 126456096
Formula: C7H4ClNO3
MW: 187.57
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight187.57
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass187.0005242
Monoisotopic Mass187.0005242
Topological Polar Surface Area58.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity211
Isotope Atom Count2
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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