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Febuxostat-D9

CAT: 1134-ESS0248-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1134-ESS0248-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246819-50-0
GHS Codes
GHS07
P Phrases
P201, P202, P260, P280
Structure Composition
C 59.05% H 2.17% N 8.61% O 14.75% S 9.85% D 5.57%
Synonyms
2-[3-Cyano-4- (2-methylpropoxy-d9) phenyl]-4-methyl-5-thiazolecarboxylic Acid; 2- (3-Cyano-4-isobutyloxyphenyl-d9) -4-methyl-5-thiazolecarboxylic Acid; TEI 6720-d9; TMX 67-d9
H Phrases
H302
UDF Signal Word
Warning
Hazard Statement
Not dangerous goods.
Applications
Labelled analog of febuxostat
Molecular Formula
C16H7N2O3SD9
Molecular Weight
325.43579
Packaging Group
Not Available. Not dangerous goods.
Shipping Conditions
Room temerature
Storage Conditions
Freezer @ -20ºC
Hazardous Class
Not dangerous goods.

Chemical Information

Febuxostat-d9
CAS Number1246819-50-0
PubChem CID49849690
IUPAC Name2-[3-cyano-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Molecular FormulaC16H16N2O3S
Molecular Weight325.4
XLogP3.9
Topological Polar Surface Area111
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity448
SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])OC1=C(C=C(C=C1)C2=NC(=C(S2)C(=O)O)C)C#N
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)/i1D3,2D3,8D2,9D
InChIKey
BQSJTQLCZDPROO-KIROAFHOSA-N
Chemical Structure
2D Structure
2D structure of Febuxostat-d9
CAS: 1246819-50-0
CID: 49849690
Formula: C16H16N2O3S
MW: 325.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.4
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass325.14465426
Monoisotopic Mass325.14465426
Topological Polar Surface Area111 Ų
Heavy Atom Count22
Formal Charge0
Complexity448
Isotope Atom Count9
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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