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Bempedoic acid impurity 1-d4

CAT: 0804-HY-144913S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144913S-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bempedoic acid impurity 1-d4 is the deuterium labeled Bempedoic acid impurity 1[1].
CAS Number
2408132-01-2
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
OC(C(C)(C)CCCCC([2H])([2H])C(C([2H])([2H])CCCCC(C)(C)C(O)=O)=O)=O
Molecular Formula
C19H30D4O5
Molecular Weight
346.49
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

Bempedoic acid impurity 1-d4
CAS Number2408132-01-2
PubChem CID168006869
IUPAC Name7,7,9,9-tetradeuterio-2,2,14,14-tetramethyl-8-oxopentadecanedioic acid
Molecular FormulaC19H34O5
Molecular Weight346.5
XLogP4.3
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Heavy Atom Count24
Formal Charge0
Complexity385
SMILES
[2H]C([2H])(CCCCC(C)(C)C(=O)O)C(=O)C([2H])([2H])CCCCC(C)(C)C(=O)O
InChI
InChI=1S/C19H34O5/c1-18(2,16(21)22)13-9-5-7-11-15(20)12-8-6-10-14-19(3,4)17(23)24/h5-14H2,1-4H3,(H,21,22)(H,23,24)/i11D2,12D2
InChIKey
NHVXRVOYVVPVDU-AREBVXNXSA-N
Chemical Structure
2D Structure
2D structure of Bempedoic acid impurity 1-d4
CAS: 2408132-01-2
CID: 168006869
Formula: C19H34O5
MW: 346.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.5
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Exact Mass346.26573116
Monoisotopic Mass346.26573116
Topological Polar Surface Area91.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity385
Isotope Atom Count4
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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