5-(2-methylpropyl)-5-[(2H5)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione

• ChemBase ID: 163138
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: C1(=O)NC(=O)C(C(=O)N1)(CC(C)C)CC=C
• Canonical SMILES: C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
• InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-5-[(^2H₅)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(2-methylpropyl)-5-[(^2H₅)prop-2-en-1-yl]-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(2-Methylpropyl)-5-(2-propen-1-yl-d5)-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-(Allyl-d5)-5-isobutylbarbituric Acid; 5-(Allyl-d5)-5-(2-methylpropyl)barbituric Acid; 5-(Allyl-d5)-5-(2'-methyl-n-propyl)barbituric Acid; Alisobumal-d5; Allylbarbital-d5; Allylbarbitone-d5; Allylisobutylbarbital-d5; Allylisobutylbarbituric Acid-d5; Butalbarbital-d5; Fioricet-d5; Isobutylallylbarbituric Acid-d5; Isobutylallylbarturic Acid-d5; Itobarbital-d5; Sandoptal-d5; Tetrallobarbital-d5; Butalbital-d5

Database IDs

• CAS Number: 145243-96-5
• PubChem SID: 162257273
• PubChem CID: 45038482

CALCULATED PROPERTIES

• Acid pKa: 8.481398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5888153
• LogD (pH = 7.4): 1.5550811
• Log P: 1.5892632
• Molar Refractivity: 58.047 cm^3
• Polarizability: 22.561075 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Alcohol; Chloroform; Ether
• Apperance: Crystalline Solid
• Melting Point: 138-1390C

DETAILS

Toronto Research Chemicals - B690102

Labelled Butalbital (B690100). Controlled substance (depressant). Sedative, hypnotic.

REFERENCES

• Inaba, T., et al.: Clin. Pharmacol. Ther., 18, 558 (1975)
• Fritch, D., et al.: J. Anal. Toxicol., 33, 569 (1975)
• Wille, S., et al.: Ther. Drug Monit., 31, 511 (1975)