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Metronidazole-d4

CAT: 0572-TRC-M338882-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M338882-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1261392-47-5
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[2H]C([2H])(O)C([2H])([2H])n1c(C)ncc1[N+](=O)[O-]
Molecular Formula
C6 2H4 H5 N3 O3
Molecular Weight
175.18
InChI
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/i2D2,3D2
Additionnal Information
IUPAC name: 1,1,2,2-tetradeuterio-2-(2-methyl-5-nitroimidazol-1-yl)ethanol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1,1,2,2-Tetradeuterio-2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CAS Number1261392-47-5
PubChem CID49849778
IUPAC Name1,1,2,2-tetradeuterio-2-(2-methyl-5-nitroimidazol-1-yl)ethanol
Molecular FormulaC6H9N3O3
Molecular Weight175.18
XLogP0
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity170
SMILES
[2H]C([2H])(C([2H])([2H])O)N1C(=NC=C1[N+](=O)[O-])C
InChI
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/i2D2,3D2
InChIKey
VAOCPAMSLUNLGC-RRVWJQJTSA-N
Chemical Structure
2D Structure
2D structure of 1,1,2,2-Tetradeuterio-2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CAS: 1261392-47-5
CID: 49849778
Formula: C6H9N3O3
MW: 175.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight175.18
XLogP30
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass175.08949814
Monoisotopic Mass175.08949814
Topological Polar Surface Area83.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity170
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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