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7-Hydroxy amoxapine-d8

CAT: 0804-HY-132372S-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132372S-01Size:10 mg
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Description
7-Hydroxy amoxapine-d8 is the deuterium labeled 7-Hydroxy amoxapine[1].
CAS Number
1216833-74-7
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
ClC=1C=C2C(=NC=3C(OC2=CC1)=CC(O)=CC3)N4C(C(NC(C4([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H]
Molecular Formula
C17H8D8ClN3O2
Molecular Weight
337.83
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

7-Hydroxy Amoxapine-d8
CAS Number1216833-74-7
PubChem CID46781720
IUPAC Name8-chloro-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)benzo[b][1,4]benzoxazepin-2-ol
Molecular FormulaC17H16ClN3O2
Molecular Weight337.8
XLogP2.2
Topological Polar Surface Area57.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity455
SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC3=C(C=C(C=C3)O)OC4=C2C=C(C=C4)Cl)([2H])[2H])[2H]
InChI
InChI=1S/C17H16ClN3O2/c18-11-1-4-15-13(9-11)17(21-7-5-19-6-8-21)20-14-3-2-12(22)10-16(14)23-15/h1-4,9-10,19,22H,5-8H2/i5D2,6D2,7D2,8D2
InChIKey
MEUGUMOVYNSGEW-YEBVBAJPSA-N
Chemical Structure
2D Structure
2D structure of 7-Hydroxy Amoxapine-d8
CAS: 1216833-74-7
CID: 46781720
Formula: C17H16ClN3O2
MW: 337.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight337.8
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass337.1433184
Monoisotopic Mass337.1433184
Topological Polar Surface Area57.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity455
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes