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Mono (4-hydroxybutyl) phthalate-d4

CAT: 0804-HY-139477S-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-139477S-01Size:5 mg
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Description
Mono (4-hydroxybutyl) phthalate-d4 is the deuterium labeled Mono (4-hydroxybutyl) phthalate[1].
CAS Number
1346600-32-5
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
OCCCCOC(C1=C(C([2H])=C([2H])C([2H])=C1[2H])C(O)=O)=O
Molecular Formula
C12H10D4O5
Molecular Weight
242.26
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

1,2-Benzenedicarboxylic Acid-d4 1-(4-Hydroxybutyl) Ester
CAS Number1346600-32-5
PubChem CID71313674
IUPAC Name2,3,4,5-tetradeuterio-6-(4-hydroxybutoxycarbonyl)benzoic acid
Molecular FormulaC12H14O5
Molecular Weight242.26
XLogP1.9
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count17
Formal Charge0
Complexity264
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCCCCO)[2H])[2H]
InChI
InChI=1S/C12H14O5/c13-7-3-4-8-17-12(16)10-6-2-1-5-9(10)11(14)15/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)/i1D,2D,5D,6D
InChIKey
FRGVYBUJIQMSOZ-NMRLXUNGSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Benzenedicarboxylic Acid-d4 1-(4-Hydroxybutyl) Ester
CAS: 1346600-32-5
CID: 71313674
Formula: C12H14O5
MW: 242.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.26
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass242.10923053
Monoisotopic Mass242.10923053
Topological Polar Surface Area83.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity264
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
HCA07443-01Mono (3-hydroxybutyl) phthalate-d4
456459Mono-2-hydroxybutyl Phthalate-d4
TRC-M546302-2.5MGMono(3-hydroxybutyl)phthalate-d4
TRC-M547515-25MGMono-2-hydroxybutyl Phthalate
TRC-M546300-50MGMono(3-hydroxybutyl)phthalate
017789Mono (3-hydroxybutyl) phthalate
TRC-M526742-25MGMono(2-(2-carboxyethyl)-3-hydroxybutyl)-d4 Phthalate
sc-487939Mono (2- (2-carboxyethyl) -3-hydroxybutyl) -d4 phthalate
TRC-M525322-2.5MGMono(4-carboxybutyl) Phthalate-d4
sc-484510Mono (4-hydroxypentyl) phthalate-d4

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