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N-Octyl 4-hydroxybenzoate-d4

CAT: 0804-HY-W150053SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W150053SSize:1 mg
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Description
N-Octyl 4-hydroxybenzoate-d4 is the deuterium labeled N-Octyl 4-hydroxybenzoate[1].
CAS Number
2708282-26-0
Product Name Alternative
Octyl 4-hydroxybenzoate-d4
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
CCCCCCCCOC(C1=C([2H])C([2H])=C(C([2H])=C1[2H])O)=O
Molecular Formula
C15H18D4O3
Molecular Weight
254.36
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-Octyl 4-hydroxybenzoate-2,3,5,6-D4
CAS Number2708282-26-0
PubChem CID131708694
IUPAC Nameoctyl 2,3,5,6-tetradeuterio-4-hydroxybenzoate
Molecular FormulaC15H22O3
Molecular Weight254.36
XLogP5.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count18
Formal Charge0
Complexity220
SMILES
[2H]C1=C(C(=C(C(=C1C(=O)OCCCCCCCC)[2H])[2H])O)[2H]
InChI
InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3/i8D,9D,10D,11D
InChIKey
RIKCMEDSBFQFAL-OCFVFILASA-N
Chemical Structure
2D Structure
2D structure of N-Octyl 4-hydroxybenzoate-2,3,5,6-D4
CAS: 2708282-26-0
CID: 131708694
Formula: C15H22O3
MW: 254.36
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight254.36
XLogP35.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass254.182001543
Monoisotopic Mass254.182001543
Topological Polar Surface Area46.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity220
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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Alternative Products

CatalogName
TRC-O148473-500MGN-Octyl 4-Hydroxybenzoate
459560-01N-Octyl 4-Hydroxybenzoate-2,3,5,6-D4
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AR-T01073-01N-Octyl Tadalafil-d4
MBS6079088-01Di-n-octyl Phthalate-d4
sc-490914BN-Hexyl 4-Hydroxybenzoate-2,3,5,6-d4
TRC-B693604-1MGn-Butyl 4-Hydroxybenzoate-2,3,5,6-d4
P283801n-Pentyl 4-Hydroxybenzoate-2,3,5,6-d4
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