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Bumetanide-d5 Butyl Ester

CAT: 0804-HY-17468S1-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-17468S1-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bumetanide-d5 Butyl Ester is the deuterium labeled Bumetanide Butyl Ester[1].
CAS Number
1216685-32-3
UNSPSC
12352005
Target
Isotope-Labeled Compounds; NKCC
Type
Isotope-Labeled Compounds
Related Pathways
Membrane Transporter/Ion Channel; Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
CCCCNC(C=C(C=C1S(N)(=O)=O)C(OCCCC)=O)=C1OC2=C([2H])C([2H])=C([2H])C([2H])=C2[2H]
Molecular Formula
C21H23D5N2O5S
Molecular Weight
425.55
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Bumetanide-d5 Butyl Ester
CAS Number1216685-32-3
PubChem CID46780916
IUPAC Namebutyl 3-(butylamino)-4-(2,3,4,5,6-pentadeuteriophenoxy)-5-sulfamoylbenzoate
Molecular FormulaC21H28N2O5S
Molecular Weight425.6
XLogP4.4
Topological Polar Surface Area116
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count29
Formal Charge0
Complexity586
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=C(C=C(C=C2S(=O)(=O)N)C(=O)OCCCC)NCCCC)[2H])[2H]
InChI
InChI=1S/C21H28N2O5S/c1-3-5-12-23-18-14-16(21(24)27-13-6-4-2)15-19(29(22,25)26)20(18)28-17-10-8-7-9-11-17/h7-11,14-15,23H,3-6,12-13H2,1-2H3,(H2,22,25,26)/i7D,8D,9D,10D,11D
InChIKey
FUBXAOXPLXHBPG-RAGZBHKVSA-N
Chemical Structure
2D Structure
2D structure of Bumetanide-d5 Butyl Ester
CAS: 1216685-32-3
CID: 46780916
Formula: C21H28N2O5S
MW: 425.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass425.20327690
Monoisotopic Mass425.20327690
Topological Polar Surface Area116 Ų
Heavy Atom Count29
Formal Charge0
Complexity586
Isotope Atom Count5
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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