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Acequinocyl-d25

CAT: 0804-HY-118896SSize: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-118896SSize:500 µg
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Description
Acequinocyl-d25 is the deuterium labeled Acequinocyl[1].
CAS Number
2469735-25-7
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C1C(OC(C)=O)=C(C(C2=C1C=CC=C2)=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
Molecular Formula
C24H7D25O4
Molecular Weight
409.66
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

Acequinocyl-d25
CAS Number2469735-25-7
PubChem CID139025391
IUPAC Name[1,4-dioxo-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosadeuteriododecyl)naphthalen-2-yl] acetate
Molecular FormulaC24H32O4
Molecular Weight409.7
XLogP7.6
Topological Polar Surface Area60.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Heavy Atom Count28
Formal Charge0
Complexity575
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1=C(C(=O)C2=CC=CC=C2C1=O)OC(=O)C
InChI
InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3/i1D3,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,17D2
InChIKey
QDRXWCAVUNHOGA-HPIDBLOISA-N
Chemical Structure
2D Structure
2D structure of Acequinocyl-d25
CAS: 2469735-25-7
CID: 139025391
Formula: C24H32O4
MW: 409.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.7
XLogP37.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count13
Exact Mass409.38697815
Monoisotopic Mass409.38697815
Topological Polar Surface Area60.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity575
Isotope Atom Count25
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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