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Albendazole Sulfoxide-D3

CAT: 0572-TRC-A511619-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A511619-250MGSize:250 mg
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CAS Number
1448346-38-0
Synonyms
Trideuteriomethyl N-(5-propylsulfinyl-1H-benzimidazol-2-yl)carbamate; Albendazole-sulfoxide (methyl D3)
Hazard Statement
Harmful if swallowed
Smiles
[2H]C([2H])([2H])OC(=O)Nc1nc2cc(ccc2[nH]1)S(=O)CCC
Molecular Formula
C12 2H3 H12 N3 O3 S
Molecular Weight
284.35
InChI
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/i2D3
Additionnal Information
IUPAC name: trideuteriomethyl N-(5-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
Shipping Conditions
Room Temperature

Chemical Information

Albendazole sulfoxide-D3
CAS Number1448346-38-0
PubChem CID91886198
IUPAC Nametrideuteriomethyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate
Molecular FormulaC12H15N3O3S
Molecular Weight284.35
XLogP1.4
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count19
Formal Charge0
Complexity353
SMILES
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)CCC
InChI
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/i2D3
InChIKey
VXTGHWHFYNYFFV-BMSJAHLVSA-N
Chemical Structure
2D Structure
2D structure of Albendazole sulfoxide-D3
CAS: 1448346-38-0
CID: 91886198
Formula: C12H15N3O3S
MW: 284.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.35
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass284.10224276
Monoisotopic Mass284.10224276
Topological Polar Surface Area103 Ų
Heavy Atom Count19
Formal Charge0
Complexity353
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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