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Dimethyl Phenobarbital-d6

CAT: 0572-TRC-D476467-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D476467-1MGSize:1 mg
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CAS Number
1189660-86-3
Synonyms
1,3-Dimethylphenobarbitone-d6; 5-Ethyl-1,3-(dimethyl-d6)-5-phenylbarbituric Acid; 5-Ethyl-1,3-(dimethyl-d6)-5-phenyl-2,4,6(1H,3H,5H)pyrimidinetrione;
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])N1C(=O)N(C(=O)C(CC)(C1=O)c2ccccc2)C([2H])([2H])[2H]
Molecular Formula
C14H10D6N2O3
Molecular Weight
266.33
Shipping Conditions
Room Temperature

Chemical Information

Dimethyl Phenobarbital-d6
CAS Number1189660-86-3
PubChem CID46781379
IUPAC Name5-ethyl-5-phenyl-1,3-bis(trideuteriomethyl)-1,3-diazinane-2,4,6-trione
Molecular FormulaC14H16N2O3
Molecular Weight266.32
XLogP2
Topological Polar Surface Area57.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity389
SMILES
[2H]C([2H])([2H])N1C(=O)C(C(=O)N(C1=O)C([2H])([2H])[2H])(CC)C2=CC=CC=C2
InChI
InChI=1S/C14H16N2O3/c1-4-14(10-8-6-5-7-9-10)11(17)15(2)13(19)16(3)12(14)18/h5-9H,4H2,1-3H3/i2D3,3D3
InChIKey
RPJARFKGODFVHL-XERRXZQWSA-N
Chemical Structure
2D Structure
2D structure of Dimethyl Phenobarbital-d6
CAS: 1189660-86-3
CID: 46781379
Formula: C14H16N2O3
MW: 266.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight266.32
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass266.15375285
Monoisotopic Mass266.15375285
Topological Polar Surface Area57.7 Ų
Heavy Atom Count19
Formal Charge0
Complexity389
Isotope Atom Count6
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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