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1-Bromooctane-1,1-d2

CAT: 0804-HY-W032015S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W032015S1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
1-Bromooctane-1,1-d2 is the deuterium labeled 1-Bromooctane[1].
CAS Number
86423-34-9
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
BrC([2H])([2H])CCCCCCC
Molecular Formula
C8H15D2Br
Molecular Weight
195.14
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

1-Bromooctane-1,1-d2
CAS Number86423-34-9
PubChem CID12201104
IUPAC Name1-bromo-1,1-dideuteriooctane
Molecular FormulaC8H17Br
Molecular Weight195.14
XLogP4.9
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count6
Heavy Atom Count9
Formal Charge0
Complexity43
SMILES
[2H]C([2H])(CCCCCCC)Br
InChI
InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3/i8D2
InChIKey
VMKOFRJSULQZRM-MGVXTIMCSA-N
Chemical Structure
2D Structure
2D structure of 1-Bromooctane-1,1-d2
CAS: 86423-34-9
CID: 12201104
Formula: C8H17Br
MW: 195.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.14
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count6
Exact Mass194.06392
Monoisotopic Mass194.06392
Topological Polar Surface Area0 Ų
Heavy Atom Count9
Formal Charge0
Complexity43.8
Isotope Atom Count2
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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