115-38-8

The Methylphenobarbital, with the CAS registry number 115-38-8, is also known as N-Ethylmethylphenylbarbituric acid. It belongs to the product categories of Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 204-085-7. This chemical's molecular formula is C₁₃H₁₄N₂O₃ and molecular weight is 246.26. Its IUPAC name is called 5-ethyl-1-methyl-5-phenyl-1,3-diazinane-2,4,6-trione. This chemical's classification codes are Anticonvulsant; Anticonvulsants; Central Nervous System Agents; Central Nervous System Depressants; Drug / Therapeutic Agent; GABA Agents; GABA Modulators; Human Data; Hypnotics and Sedatives; Neurotransmitter Agents; Reproductive Effect; Sedative-hypnotic.

Physical properties of Methylphenobarbital: (1)ACD/LogP: 1.77; (2)ACD/LogD (pH 5.5): 1.77; (3)ACD/LogD (pH 7.4): 1.67; (4)ACD/BCF (pH 5.5): 13.01; (5)ACD/BCF (pH 7.4): 10.39; (6)ACD/KOC (pH 5.5): 218.18; (7)ACD/KOC (pH 7.4): 174.25; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.543; (12)Molar Refractivity: 64.13 cm³; (13)Molar Volume: 203.2 cm³; (14)Surface Tension: 43.1 dyne/cm; (15)Density: 1.211 g/cm³; (16)Flash Point: 193.2 °C; (17)Enthalpy of Vaporization: 68.14 kJ/mol; (18)Boiling Point: 395.9 °C at 760 mmHg; (19)Vapour Pressure: 5.62E-07 mmHg at 25°C.

Methylphenobarbital is used as a sedative, anxiolytic and anticonvulsant. It is the N-methylated analogue of phenobarbital, and has similar indications, therapeutic value, and tolerability. Mephobarbital (5-ethyl-1-methyl-5-phenylbarbituric acid) is synthesized according to one of the diagrams used for the phenobarbital synthesis, except one uses methylurea instead.

Uses of Methylphenobarbital: it can be used to produce 5-ethyl-1-methyl-5-phenyl-tetrahydro-pyrimidin-2-one by heating. This reaction will need reagents LiAlH₄, AlCl₃ and solvent diethyl ether. The yield is about 92%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2
(2)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)
(3)InChIKey: ALARQZQTBTVLJV-UHFFFAOYSA-N

The toxicity data is as follows: