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(±) -Equol-d4

CAT: 0804-HY-132421S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132421S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
(±) -Equol-d4 is the deuterium labeled (±) -Equol[1].
CAS Number
1216469-13-4
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Purity
99.93
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
OC=1C=C2C(C(C(C(O2)[2H])(C3=CC=C(O)C=C3)[2H])([2H])[2H])=CC1
Molecular Formula
C15H10D4O3
Molecular Weight
246.29
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
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

(R,S)-Equol-d4 (Major)(Mixture of Diastereomers)
CAS Number1216469-13-4
PubChem CID45039147
IUPAC Name2,3,4,4-tetradeuterio-3-(4-hydroxyphenyl)-2H-chromen-7-ol
Molecular FormulaC15H14O3
Molecular Weight246.29
XLogP3
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity273
SMILES
[2H]C1C(C(C2=C(O1)C=C(C=C2)O)([2H])[2H])([2H])C3=CC=C(C=C3)O
InChI
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/i7D2,9D,12D
InChIKey
ADFCQWZHKCXPAJ-YHBSYLJLSA-N
Chemical Structure
2D Structure
2D structure of (R,S)-Equol-d4 (Major)(Mixture of Diastereomers)
CAS: 1216469-13-4
CID: 45039147
Formula: C15H14O3
MW: 246.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.29
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass246.119401288
Monoisotopic Mass246.119401288
Topological Polar Surface Area49.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity273
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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