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Butamirate-d5 (citrate)

CAT: 0804-HY-118545AS-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-118545AS-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Butamirate-d5 citrate is the deuterium labeled Butamirate citrate[1].
CAS Number
1215650-08-0
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
OC(CC(C(O)=O)(O)CC(O)=O)=O.CCN(CC)CCOCCOC(C(C1=CC=CC=C1)C([2H])([2H])C([2H])([2H])[2H])=O
Molecular Formula
C24H32D5NO10
Molecular Weight
504.58
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

Butamirate-d5 Citrate
CAS Number1215650-08-0
PubChem CID46780920
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 3,3,4,4,4-pentadeuterio-2-phenylbutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC24H37NO10
Molecular Weight504.6
Topological Polar Surface Area171
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Heavy Atom Count35
Formal Charge0
Complexity513
SMILES
[2H]C([2H])([2H])C([2H])([2H])C(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C18H29NO3.C6H8O7/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,17H,4-6,12-15H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/i1D3,4D2;
InChIKey
JVKMHUAWFDGPTF-UHBAQTEVSA-N
Chemical Structure
2D Structure
2D structure of Butamirate-d5 Citrate
CAS: 1215650-08-0
CID: 46780920
Formula: C24H37NO10
MW: 504.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Exact Mass504.27313011
Monoisotopic Mass504.27313011
Topological Polar Surface Area171 Ų
Heavy Atom Count35
Formal Charge0
Complexity513
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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