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Hexyl chlorocarbonate-d13

CAT: 0804-HY-I0357SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-I0357SSize:1 mg
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Description
Hexyl chlorocarbonate-d13 is the deuterium labeled Hexyl chlorocarbonate[1].
CAS Number
2708278-38-8
Product Name Alternative
Hexyl chloroformate-d13; Hexyloxycarbonyl-d13 chloride
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(Cl)=O
Molecular Formula
C7D13ClO2
Molecular Weight
177.71
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

n-Hexyl-d13 Chloroformate
CAS Number2708278-38-8
PubChem CID131708667
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexyl carbonochloridate
Molecular FormulaC7H13ClO2
Molecular Weight177.71
XLogP3.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count10
Formal Charge0
Complexity93
SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])OC(=O)Cl
InChI
InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2
InChIKey
KIWBRXCOTCXSSZ-UTBWLCBWSA-N
Chemical Structure
2D Structure
2D structure of n-Hexyl-d13 Chloroformate
CAS: 2708278-38-8
CID: 131708667
Formula: C7H13ClO2
MW: 177.71
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.71
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass177.1420050
Monoisotopic Mass177.1420050
Topological Polar Surface Area26.3 Ų
Heavy Atom Count10
Formal Charge0
Complexity93.6
Isotope Atom Count13
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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