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Acetaminophen-d4 (major)

CAT: 0572-TRC-A161222-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A161222-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
64315-36-2
Synonyms
Paracetamol-D4; Acetaminophen-D4
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c(NC(=O)C)c([2H])c([2H])c1O
Molecular Formula
C8 2H4 H5 N O2
Molecular Weight
155.19
InChI
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/i2D,3D,4D,5D
Additionnal Information
IUPAC name: N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetamide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Paracetamol-d4
CAS Number64315-36-2
PubChem CID12205925
IUPAC NameN-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetamide
Molecular FormulaC8H9NO2
Molecular Weight155.19
XLogP0.5
Topological Polar Surface Area49.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity139
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)C)[2H])[2H])O)[2H]
InChI
InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/i2D,3D,4D,5D
InChIKey
RZVAJINKPMORJF-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of Paracetamol-d4
CAS: 64315-36-2
CID: 12205925
Formula: C8H9NO2
MW: 155.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight155.19
XLogP30.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass155.088435514
Monoisotopic Mass155.088435514
Topological Polar Surface Area49.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity139
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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