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Butobarbital-d5

CAT: 0572-TRC-B690107-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B690107-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1794737-28-2
Synonyms
5-Butyl-5-(ethyl-d5)-2,4,6(1H,3H,5H)-pyrimidinetrione; Butethal-d5; 5-Butyl-5-(ethyl-d5)barbituric Acid; 5-(Ethyl-d5)-5-butylbarbituric Acid; 5-n-Butyl-5-(ethyl-d5)barbituric Acid; Budorm-d5; Butobarbitural-d5; Butobarbitone-d5; Etoval-d5; Hyperbutal-d5; Longanoct-d5; Monodorm-d5; NSC 229336-d5; Neonal-d5; Sonerile-d5; Soneryl-d5;
Hazard Statement
Harmful if swallowed; UN number: UN2811; Packing Group: III
Smiles
O=C(N1)NC(C(CCCC)(C([2H])([2H])C([2H])([2H])[2H])C1=O)=O
Molecular Formula
C10H11D5N2O3
Molecular Weight
217.28
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Butobarbital-d5
CAS Number1794737-28-2
PubChem CID71314330
IUPAC Name5-butyl-5-(1,1,2,2,2-pentadeuterioethyl)-1,3-diazinane-2,4,6-trione
Molecular FormulaC10H16N2O3
Molecular Weight217.28
XLogP1.7
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity279
SMILES
[2H]C([2H])([2H])C([2H])([2H])C1(C(=O)NC(=O)NC1=O)CCCC
InChI
InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)/i2D3,4D2
InChIKey
STDBAQMTJLUMFW-PVGOWFQYSA-N
Chemical Structure
2D Structure
2D structure of Butobarbital-d5
CAS: 1794737-28-2
CID: 71314330
Formula: C10H16N2O3
MW: 217.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight217.28
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass217.14747611
Monoisotopic Mass217.14747611
Topological Polar Surface Area75.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity279
Isotope Atom Count5
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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