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Trans Nonachlor-13C10

CAT: 0804-HY-166898SSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-166898SSize:1 Each
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Description
Trans Nonachlor-13C10 is 13C labeled (1R,2R,3S,3aR,4R,7R,7aS) -1,2,3,4,5,6,7,8,8-Nonachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene[1].
CAS Number
1262969-06-1
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/trans-nonachlor-13c10.html
Smiles
Cl[13C@@]12[13C@@]3([H])[13C@@]([13C@@H]([13C@H]([13C@@H]3Cl)Cl)Cl)([H])[13C@@]([13C]1(Cl)Cl)([13C](Cl)=[13C]2Cl)Cl
Molecular Formula
13C10H5Cl9
Molecular Weight
454.15
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

trans-Nonachlor-(13C10)
CAS Number1262969-06-1
PubChem CID177841024
IUPAC Name(1S,2R,3S,5R,6S,7R)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.02,6]dec-8-ene
Molecular FormulaC10H5Cl9
Molecular Weight454.1
XLogP5.2
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity447
SMILES
[13C@@H]12[13C@@H]([13C@H]([13CH]([13C@H]1Cl)Cl)Cl)[13C@]3([13C](=[13C]([13C@@]2([13C]3(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9-/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
InChIKey
OCHOKXCPKDPNQU-ULLUHSEVSA-N
Chemical Structure
2D Structure
2D structure of trans-Nonachlor-(13C10)
CAS: 1262969-06-1
CID: 177841024
Formula: C10H5Cl9
MW: 454.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.1
XLogP35.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass453.786448
Monoisotopic Mass449.792348
Topological Polar Surface Area0 Ų
Heavy Atom Count19
Formal Charge0
Complexity447
Isotope Atom Count10
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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