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
Thumb
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-]
PubChem Compound
14148199
ChemSpider
9023
ChEBI
774854
ChEMBL
CHEMBL1200903
Wikipedia
Secobarbital
Predicted Properties
PropertyValueSource
Water Solubility0.0819 mg/mLALOGPS
logP2.23ALOGPS
logP2.77ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)5.69ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.08 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.84 m3·mol-1ChemAxon
Polarizability23.9 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon