Brallobarbital

Formula: C₁₀H₁₁BrN₂O₃
Molecular weight: 287.110
IUPAC Standard InChI: InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)
IUPAC Standard InChIKey: DYODAJAEQDVYFX-UHFFFAOYSA-N
CAS Registry Number: 561-86-4
Chemical structure:
This structure is also available as a 2d Mol file
Other names: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propenyl)-5-(2-propenyl)-; Barbituric acid, 5-allyl-5-(2-bromoallyl)-; Allylbromoallylbarbituric acid; U. C. B. 5033; Ucedorm; Vesperone; 5-(2'-Bromallyl)-5-allylbarbituric acid; 5-Allyl-5-(2-bromoallyl)barbituric acid; Brallobarbitone; 5-Allyl-5-(2-bromoallyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-bromo-2-propen-1-yl)-5-(2-propen-1-yl)-
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Information on this page:
Other data available:
- Mass spectrum (electron ionization)
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Gas Chromatography

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	SE-30	200.	1842.	Stead, Gill, et al., 1982
Packed	OV-1	200.	1865.	Berninger and Möller, 1977

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Packed	SE-30	1850.	Maurer, 1990	N2, 100. C @ 3. min, 30. K/min, 310. C @ 5. min
Capillary	SE-30	1828.	Schepers, Wijsbeek, et al., 1982	12. m/0.22 mm/0.45 μm, He, 120. C @ 2. min, 8. K/min, 300. C @ 12. min
Capillary	SE-30	1828.	Schepers, Wijsbeek, et al., 1982	25. m/0.49 mm/1.14 μm, 100. C @ 2. min, 8. K/min, 275. C @ 15. min

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Other	Methyl Silicone	1858.	Ardrey and Moffat, 1981	Program: not specified

References

Go To: Top, Gas Chromatography, Notes

Stead, Gill, et al., 1982
Stead, A.H.; Gill, R.; Evans, A.T.; Moffat, A.C., Predictions of gas chromatographic retention characteristics of barbiturates from molecular structure, J. Chromatogr., 1982, 234, 2, 277-283, https://doi.org/10.1016/S0021-9673(00)81866-X . [all data]

Berninger and Möller, 1977
Berninger, H.; Möller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 1977, 37, 4, 295-305, https://doi.org/10.1007/BF00330821 . [all data]

Maurer, 1990
Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 1990, 530, 307-326, https://doi.org/10.1016/S0378-4347(00)82334-8 . [all data]

Schepers, Wijsbeek, et al., 1982
Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 1982, 27, 1, 49-60. [all data]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]

Notes

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Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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