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Mebendazole-d8

CAT: 0572-TRC-M200502-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M200502-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1173021-87-8
Synonyms
Trideuteriomethyl N-(5-benzoyl-1H-benzimidazol-2-yl)carbamate; Mebendazole D3; Mebendazole D3 (methyl D3)
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])OC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3
Molecular Formula
C16 2H3 H10 N3 O3
Molecular Weight
298.31
InChI
InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/i1D3
Additionnal Information
IUPAC name: trideuteriomethyl N-(5-benzoyl-1H-benzimidazol-2-yl)carbamate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(~2~H_3_)Methyl (6-benzoyl-1H-benzimidazol-2-yl)carbamate
CAS Number1173021-87-8
PubChem CID71312486
IUPAC Nametrideuteriomethyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
Molecular FormulaC16H13N3O3
Molecular Weight298.31
XLogP2.8
Topological Polar Surface Area84.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity423
SMILES
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)/i1D3
InChIKey
OPXLLQIJSORQAM-FIBGUPNXSA-N
Chemical Structure
2D Structure
2D structure of (~2~H_3_)Methyl (6-benzoyl-1H-benzimidazol-2-yl)carbamate
CAS: 1173021-87-8
CID: 71312486
Formula: C16H13N3O3
MW: 298.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.31
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass298.11452152
Monoisotopic Mass298.11452152
Topological Polar Surface Area84.1 Ų
Heavy Atom Count22
Formal Charge0
Complexity423
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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