5-(butan-2-yl)-5-(2H5)ethyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 163113
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: N1C(=O)NC(=O)C(C1=O)(CC)C(C)CC
• Canonical SMILES: CCC(C1(CC)C(=O)NC(=O)NC1=O)C
• InChI: InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
• InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butan-2-yl)-5-(^2H₅)ethyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(^2H₅)ethyl-5-(sec-butyl)-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(Ethyl-d5)-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-sec-Butyl-5-(ethyl-d5)-Barbituric Acid; 5-sec-Butyl-5-(ethyl-d5)barbituric Acid; Butabarb-d5; Butabarbital-d5; Butabarbitone-d5; Butatab-d5; Butatal-d5; Medarsed-d5; NSC 27517-d5; Nilox-d5; Secbubarbital-d5; Secbutabarbital-d5; Secbutobarbitone-d5; Unicelles-d5; sec-Butobarbitone-d5; Butabarbital-d5

Database IDs

• CAS Number: 1215565-64-2
• PubChem SID: 162257248
• PubChem CID: 45038481

CALCULATED PROPERTIES

• Acid pKa: 8.482024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4482353
• LogD (pH = 7.4): 1.4145478
• Log P: 1.4486825
• Molar Refractivity: 53.4019 cm^3
• Polarizability: 20.98239 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Alcohol; Water
• Apperance: Bitter Powder
• Melting Point: 165-1680C

DETAILS

Toronto Research Chemicals - B689922

Labelled Butabarbital (B689920). Controlled substance (depressant). Sedative, hypnotic.

REFERENCES

• Heller, D., et al.: J. Agric. Food Chem., 49, 4597 (2001)
• Ramirez, A., et al.: Anal. Chem., 79, 3155 (2001)