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Clotrimazole-d5

CAT: 0804-HY-10882SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-10882SSize:1 mg
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Description
Clotrimazole-d5 is the deuterium labeled Clotrimazole. Clotrimazole is an imidazole derivative, an antifungal compound and is a CYP (cytochrome P450) inhibitor. Clotrimazole has antibacterial activity[1][2].
CAS Number
1185076-41-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Antibiotic; Autophagy; Bacterial; Fungal; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Autophagy; Others
Field of Research
Infection; Cancer
Purity
99.47
Solubility
10 mM in DMSO
Smiles
ClC(C=CC=C1)=C1C(C2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])(C3=CC=CC=C3)N4C=CN=C4
Molecular Formula
C22H12D5ClN2
Molecular Weight
349.87
Precautions
H302, H315, H319, H335
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Schaller K. In vitro antibacterial activity of different clotrimazole formulations. Chemotherapy. 1982;28 Suppl 1:32-6.|[3]Sawyer PR, Clotrimazole: a review of its antifungal activity and therapeutic efficacy. Drugs. 1975;9 (6) :424-47.|[4]Witzke A, Inhibition of the gastric H, K-ATPase by clotrimazole. Biochemistry. 2010 Jun 1;49 (21) :4524-32.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Clotrimazole-d5
CAS Number1185076-41-8
PubChem CID45038700
IUPAC Name1-[(2-chlorophenyl)-(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]imidazole
Molecular FormulaC22H17ClN2
Molecular Weight349.9
XLogP5
Topological Polar Surface Area17.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count25
Formal Charge0
Complexity396
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4)[2H])[2H]
InChI
InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H/i1D,3D,4D,9D,10D
InChIKey
VNFPBHJOKIVQEB-MBRJKSRSSA-N
Chemical Structure
2D Structure
2D structure of Clotrimazole-d5
CAS: 1185076-41-8
CID: 45038700
Formula: C22H17ClN2
MW: 349.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.9
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass349.1394100
Monoisotopic Mass349.1394100
Topological Polar Surface Area17.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity396
Isotope Atom Count5
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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