Mephobarbital

Formula: C₁₃H₁₄N₂O₃
Molecular weight: 246.2619
IUPAC Standard InChI: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
IUPAC Standard InChIKey: ALARQZQTBTVLJV-UHFFFAOYSA-N
CAS Registry Number: 115-38-8
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-1-methyl-5-phenyl-; Barbituric acid, 5-ethyl-1-methyl-5-phenyl-; Enfenemal; Enphenemal; Isonal; Isonal (Roussel); Mebaral; Mephobarbitone; Mephytal; Methyl phenobarbitone; Methyl-calminal; Methylphenobarbital; Metylfenemal; Metyna; Morbusan; N-Methyl-5-phenyl-5-ethylbarbituric acid; N-Methylethylphenylbarbituric acid; N-Methylphenobarbital; Phemetone; Phemiton; Phemitone; Prominal; 1-Methylphenobarbital; N-Ethylmethylphenylbarbituric acid; 5-Ethyl-N-methyl-5-phenylbarbituric acid; 5-Ethyl-1-methyl-5-phenylbarbituric acid; 5-Ethyl-5-phenyl-N-methyl-bartituric acid; Meberal; Menta-bal; 1-Methyl-5-ethyl-5-phenylbarbituric acid; N-Methylphenolbarbitol; Methylphenylbarbituric acid; N-Methyl-5-phenyl-5-ethylbarbital; 1-Methyl-5-phenyl-5-ethylbarbituric acid; 5-Phenyl-5-ethyl-3-methylbarbituric acid; 5-Ethyl-1-methyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 1-Methyl-5-ethyl-5-phenyl-pyrimidine-2,4,6-trione; Hexahydropyrimidine-2,4,6-trione,1-methyl-5-ethyl-5-phenyl-; Phenobarbital, mono-methyl; (.+/-.)-Mephobarbital
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Other data available:
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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
Capillary	BP-1	200.	1883.	Japp, Gill, et al., 1987	25. m/0.22 mm/0.25 μm, N2
Capillary	BP-1	200.	1888.	Japp, Gill, et al., 1987	25. m/0.53 mm/1. μm, N2
Packed	SE-30	200.	1875.	Stead, Gill, et al., 1982
Packed	OV-1	200.	1890.	Berninger and Möller, 1977
Packed	OV-101	200.	1885.	Möller, 1976	N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m
Packed	OV-101	200.	1890.	Möller, 1976	N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m
Packed	OV-101	200.	1890.	Möller, 1976	N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m
Packed	OV-101	200.	1890.	Möller, 1976	N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m

Kovats' RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Packed	SE-30	1895.	Maurer, 1990	N2, 100. C @ 3. min, 30. K/min, 310. C @ 5. min
Packed	OV-101	1895.	Maurer, 1990, 2	N2, Chromosorb G HP, 100. C @ 3. min, 30. K/min, 310. C @ 5. min; Column length: 0.6 m
Capillary	SE-30	1880.	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	1875.	Schepers, Wijsbeek, et al., 1982	25. m/0.49 mm/1.14 μm, 100. C @ 2. min, 8. K/min, 275. C @ 15. min

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SPB-1	1898.	Christ, Noomano, et al., 1988	30. m/0.75 mm/1.0 μm, He, 10. K/min, 280. C @ 12. min; T_start: 160. C
Capillary	DB-1	1869.	Perrigo, Peel, et al., 1985	15. m/0.32 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; T_start: 120. C
Capillary	DB-1	1869.	Perrigo, Ballantyne, et al., 1984	15. m/0.25 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; T_start: 120. C

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	BP-1	1874.	MHA, 9999	T_start: 100. C; T_end: 300. C
Capillary	DB-1	1876.	Sharp, 1987	15. m/0.25 mm/0.25 μm, He, 130. C @ 1. min, 10. K/min, 290. C @ 10. min
Packed	OV-1	1885.	Marozzi, Gambaro, et al., 1982	Gas Chrom P, 2.5 K/min; Column length: 2. m; T_start: 120. C; T_end: 200. C
Packed	SE-30	1895.	Marozzi, Gambaro, et al., 1982	Gas Chrom P, 2.5 K/min; Column length: 2. m; T_start: 120. C; T_end: 200. C
Packed	SE-30	1885.	Peel and Perrigo, 1976	Nitrogen, Chromosorb W AW DMS (80-100 mesh), 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m
Packed	SE-30	1885.	Peel and Perrigo, 1975	N2, Chromosorb W AW DMS, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m

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

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Column type	Active phase	I	Reference	Comment
Other	Methyl Silicone	1891.	Ardrey and Moffat, 1981	Program: not specified

References

Go To: Top, Gas Chromatography, Notes

Japp, Gill, et al., 1987
Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 1987, 32, 6, 1574-1586. [all data]

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]

Möller, 1976
Möller, M.R., Comparability of retention indices of polar substances at elevated temperatures, Chromatographia, 1976, 9, 7, 311-314, https://doi.org/10.1007/BF02268832 . [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]

Maurer, 1990, 2
Maurer, H.H., Detection of anticonvulsants and their metabolites in urine within a general unknown analysis procedure using computerized gas chromatography-mass spectrometry, Arch. Toxicol., 1990, 64, 7, 554-561, https://doi.org/10.1007/BF01971834 . [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]

Christ, Noomano, et al., 1988
Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 1988, 12, 2, 84-88, https://doi.org/10.1093/jat/12.2.84 . [all data]

Perrigo, Peel, et al., 1985
Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 1985, 341, 81-88, https://doi.org/10.1016/S0378-4347(00)84011-6 . [all data]

Perrigo, Ballantyne, et al., 1984
Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 1984, 17, 2, 41-49, https://doi.org/10.1080/00085030.1984.10757360 . [all data]

MHA, 9999
MHA, Directorate of ForensicScience., Forensic Toxicology, 9999. [all data]

Sharp, 1987
Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 1987, 11, 1, 8-11, https://doi.org/10.1093/jat/11.1.8 . [all data]

Marozzi, Gambaro, et al., 1982
Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 1982, 6, 4, 185-192, https://doi.org/10.1093/jat/6.4.185 . [all data]

Peel and Perrigo, 1976
Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 1976, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247 . [all data]

Peel and Perrigo, 1975
Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 1975, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247 . [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

Go To: Top, Gas Chromatography, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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