Secobarbital sodiumProduct ingredient for Secobarbital
- Name
- Secobarbital sodium
- Drug Entry
- Secobarbital
Secobarbital (marketed by Eli Lilly and Company under the brand names Seconal and Tuinal) is a barbiturate derivative drug with anaesthetic, anticonvulsant, sedative and hypnotic properties. It is commonly known as quinalbarbitone in the United Kingdom.
- Accession Number
- DBSALT000255
- Structure
- Synonyms
- Not Available
- UNII
- XBP604F6UM
- CAS Number
- 309-43-3
- Weight
- Average: 260.2647
Monoisotopic: 260.113687095 - Chemical Formula
- C12H17N2NaO3
- InChI Key
- AXXJTNXVUHVOJW-UHFFFAOYSA-M
- InChI
- InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1
- IUPAC Name
- sodium 6-hydroxy-2-oxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-2,5-dihydropyrimidin-4-olate
- SMILES
- [Na+].CCCC(C)C1(CC=C)C(O)=NC(=O)N=C1[O-]
- External Links
- PubChem Compound
- 14148199
- ChemSpider
- 9023
- ChEBI
- 774854
- ChEMBL
- CHEMBL1200903
- Wikipedia
- Secobarbital
- Predicted Properties
Property Value Source Water Solubility 0.0819 mg/mL ALOGPS logP 2.23 ALOGPS logP 2.77 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 1.34 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.08 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 73.84 m3·mol-1 Chemaxon Polarizability 23.9 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon