sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidin-2-olate

• ChemBase ID: 176335
• Molecular Formular: C11H17N2NaO3
• Molecular Mass: 248.25405
• Monoisotopic Mass: 248.1136867
• SMILES: C1(=O)C(C(=O)NC(=N1)[O-])(CC)C(CCC)C.[Na+]
• Canonical SMILES: CCCC(C1(CC)C(=O)NC(=NC1=O)[O-])C.[Na+]
• InChI: InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
• InChIKey: QGMRQYFBGABWDR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1,4,5,6-tetrahydropyrimidin-2-olate
• IUPAC Traditional name: sodium 5-ethyl-4,6-dioxo-5-(pentan-2-yl)-1H-pyrimidin-2-olate
• Synonyms: 5-Ethyl-5-(1-methylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione Sodium Salt; 5-Ethyl-5-(1-methylbutyl) Barbituric Acid Sodium Salt; 844; Auropan; Barpental; Biosedan; Butylone; Diabutal; Embutal; Etaminal Sodium; Mebunat; NSC 10816; Napental; Narcoren; Vetbutal; Pentobarbital Sodium Salt

Database IDs

• CAS Number: 57-33-0
• PubChem SID: 164232245
• PubChem CID: 23676152

CALCULATED PROPERTIES

• Acid pKa: 6.835228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2411375
• LogD (pH = 7.4): 1.5918238
• Log P: 2.260752
• Molar Refractivity: 68.8749 cm^3
• Polarizability: 22.654139 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P276000

Sedative, hypnoyic.Controlled substance (depressant).

REFERENCES

• Schafer, E.W., et al.: Toxicol. Appl. Pharmacol., 21, 315 (1972)
• Woster, P.S., et al.: Clin. Pharm., 9, 762 (1972)
• Evans, A.T., et al.: J. Am. Vet. Med. Assoc., 203, 664 (1972)