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Climbazole-D4

CAT: 0572-TRC-C578502-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C578502-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1185117-79-6
Synonyms
1-(4-Chloro-2,3,5,6-tetradeuteriophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one; 1-(4-Chlorophenoxy-d4)-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanone; 1-[(4-Chlorophenoxy-d4)(tert-butylcarbonyl)methyl]imidazole; Climbazole-d4; Climbazole-D4 (phenyl-D4); (±)-Climbazole-d4 (phenyl-d4)
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c(OC(C(=O)C(C)(C)C)n2ccnc2)c([2H])c([2H])c1Cl
Molecular Formula
C15 D4 H13 Cl N2 O2
Molecular Weight
296.785
InChI
InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/i4D,5D,6D,7D
Additionnal Information
IUPAC name: 1-(4-chloro-2,3,5,6-tetradeuteriophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Climbazole-d4
CAS Number1185117-79-6
PubChem CID46781039
IUPAC Name1-(4-chloro-2,3,5,6-tetradeuteriophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
Molecular FormulaC15H17ClN2O2
Molecular Weight296.78
XLogP3.7
Topological Polar Surface Area44.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count20
Formal Charge0
Complexity335
SMILES
[2H]C1=C(C(=C(C(=C1OC(C(=O)C(C)(C)C)N2C=CN=C2)[2H])[2H])Cl)[2H]
InChI
InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3/i4D,5D,6D,7D
InChIKey
OWEGWHBOCFMBLP-UGWFXTGHSA-N
Chemical Structure
2D Structure
2D structure of Climbazole-d4
CAS: 1185117-79-6
CID: 46781039
Formula: C15H17ClN2O2
MW: 296.78
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight296.78
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass296.1229625
Monoisotopic Mass296.1229625
Topological Polar Surface Area44.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity335
Isotope Atom Count4
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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