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4’-Hydroxy Toremifene-d6

CAT: 0804-HY-132501S-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132501S-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
4’-Hydroxy Toremifene-d6 is the deuterium labeled 4’-Hydroxy Toremifene[1].
CAS Number
1795138-08-7
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
C(=C(CCCl)C1=CC=C(O)C=C1)(C2=CC=C(OCCN(C([2H])([2H])[2H])C([2H])([2H])[2H])C=C2)C3=CC=CC=C3
Molecular Formula
C26H22D6ClNO2
Molecular Weight
428.00
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

4'-Hydroxy Toremifene-d6
CAS Number1795138-08-7
PubChem CID162640873
IUPAC Name4-[(E)-1-[4-[2-[bis(trideuteriomethyl)amino]ethoxy]phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
Molecular FormulaC26H28ClNO2
Molecular Weight428.0
XLogP6.8
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity513
SMILES
[2H]C([2H])([2H])N(CCOC1=CC=C(C=C1)/C(=C(\CCCl)/C2=CC=C(C=C2)O)/C3=CC=CC=C3)C([2H])([2H])[2H]
InChI
InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-6-4-3-5-7-21)25(16-17-27)20-8-12-23(29)13-9-20/h3-15,29H,16-19H2,1-2H3/b26-25+/i1D3,2D3
InChIKey
OOHZFZLDKFJSRJ-GRFQKSJKSA-N
Chemical Structure
2D Structure
2D structure of 4'-Hydroxy Toremifene-d6
CAS: 1795138-08-7
CID: 162640873
Formula: C26H28ClNO2
MW: 428.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.0
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass427.2185173
Monoisotopic Mass427.2185173
Topological Polar Surface Area32.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity513
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TRC-H954507-10MG(E)-4-Hydroxy Toremifene-d6 (~10% Z-isomer)
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