Chemical Properties of 5-(«beta»-Bromoallyl)-5-(1-methylbutyl)barbituric acid (CAS 1216-40-6)

5-(«beta»-Bromoallyl)-5-(1-methylbutyl)barbituric acid

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InChI
InChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChI Key
ZGVCLZRQOUEZHG-UHFFFAOYSA-N
Formula
C12H17BrN2O3
SMILES
C=C(Br)CC1(C(C)CCC)C(O)=NC(=O)N=C1O
Molecular Weight1
317.18
CAS
1216-40-6
Other Names
  • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(1-methylbutyl)-
  • 5-(2-bromoallyl)-5-(1-methylbutyl)-1H,3H,5H-pyrimidine-2,4,6-trione
  • Barbituric acid, 5-(2-bromoallyl)-5-(1-methylbutyl)-
  • R 239
  • Recton
  • Sigmodal
Sources

Physical Properties

Property Value Unit Source
Δf 38.28 kJ/mol Joback Calculated Property
Δfgas -292.36 kJ/mol Joback Calculated Property
Δfus 31.17 kJ/mol Joback Calculated Property
Δvap 98.97 kJ/mol Joback Calculated Property
logPoct/wat 3.75 Crippen Calculated Property
Pc 3329.68 kPa Joback Calculated Property
Tboil 923.89 K Joback Calculated Property
Tc 1150.89 K Joback Calculated Property
Tfus 644.86 K Joback Calculated Property
Vc 0.79 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 663.07 J/mol×K 923.89 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 1
=C< 1
-OH (alcohol) 2
=C< (ring) 2
-CH2- 3
-N= (ring) 2
-CH3 2
>C< (ring) 1
>C=O (ring) 1
=CH2 1
-Br 1

Similar Compounds

1-(P-nitrobenzyl)-5-amyl-5-ethylbarbituric acid. Isoflupredone, bis-MO-tris-TMS. Dexamethasone, MO TMS. Triamcinolone, 11-keto, MO TMS. Paclitaxel. Dexamethasone, 6-hydroxy, MO TMS. 3,18,20-Trioxo-11«beta»,17«alpha»,21-trihydroxy-4-pregnene, MO-TMS, anti. 3,18,20-Trioxo-11«beta»,17«alpha»,21-trihydroxy-4-pregnene, MO-TMS, syn. alloxanthine, TMS. 3-.beta.,19-Dihydroxy-5-androsten-17-one, MO TMS. 6«beta»-Hydroxycortisol, bis-MO-tetra-TMS, anti. 6«beta»-Hydroxycortisol, bis-MO-tetra-TMS, syn. Triamcinolone, MO TMS. GA3-3.beta.-O-glucoside, permethylated. cyclomegistine.

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