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Talbutal-d5

CAT: 0572-TRC-T004977-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T004977-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346598-77-3
Synonyms
5-(1-Methylpropyl)-5-(2-propen-1-yl-d5)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(1-Methylpropyl)-5-(2-propenyl-d5)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(Allyl-d5)-5-(1-methylpropyl) Barbituric Acid; 5-(Allyl-d5)-5-sec-butylbarbituric Acid; Lotusate-d5; Profundol-d5;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
O=C(N1)C(C([2H])([2H])/C([2H])=C([2H])/[2H])(C(C)CC)C(NC1=O)=O
Molecular Formula
C11H11D5N2O3
Molecular Weight
229.29
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Talbutal-d5
CAS Number1346598-77-3
PubChem CID71752287
IUPAC Name5-butan-2-yl-5-(1,1,2,3,3-pentadeuterioprop-2-enyl)-1,3-diazinane-2,4,6-trione
Molecular FormulaC11H16N2O3
Molecular Weight229.29
XLogP1.4
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count16
Formal Charge0
Complexity329
SMILES
[2H]C(=C([2H])C([2H])([2H])C1(C(=O)NC(=O)NC1=O)C(C)CC)[2H]
InChI
InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)/i1D2,4D,6D2
InChIKey
BJVVMKUXKQHWJK-LDEUCTAFSA-N
Chemical Structure
2D Structure
2D structure of Talbutal-d5
CAS: 1346598-77-3
CID: 71752287
Formula: C11H16N2O3
MW: 229.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.29
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass229.14747611
Monoisotopic Mass229.14747611
Topological Polar Surface Area75.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity329
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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