heptabarb

Molecule structure of Cycloheptenylethylbarbituric acid (CAS NO.509-86-4):

IUPAC Name: 5-Cyclohepten-1-yl-5-ethyl-1,3-diazinane-2,4,6-trione 
Molecular Weight: 250.29362 g/mol
Molecular Formula: C₁₃H₁₈N₂O₃ 
Density: 1.174 g/cm³ 
Melting Point: 174 deg C
Index of Refraction: 1.518
Molar Refractivity: 64.69 cm³
Molar Volume: 213.1 cm³
Polarizability: 25.64×10^-24 cm³
Surface Tension: 42.4 dyne/cm 
log P (octanol-water): 2.03 (none)
Water Solubility: 250 mg/L 
Henry's Law Constant: 6.81E-13 atm-m³/mole
Atmospheric OH Rate Constan:t 9.92E-11 cm³/molecule-sec
XLogP3: 2
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 5
Exact Mass: 250.131742
MonoIsotopic Mass: 250.131742
Topological Polar Surface Area: 75.3
Heavy Atom Count: 18
Complexity: 406
Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2
InChI: InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
EINECS: 208-107-6 
Classification Code of Cycloheptenylethylbarbituric acid (CAS NO.509-86-4): Drug / Therapeutic Agent

RIDADR: 3249
HazardClass: 6.1(b)
PackingGroup: III
A poison by intraperitoneal and intravenous routes. Psychotropic effects by ingestion. When heated to decomposition it emits toxic fumes of NO_x. See also BARBITURATES.

 Cycloheptenylethylbarbituric acid (CAS NO.509-86-4) is also named as 5-(1-Cyclohepten-1-yl)-5-ethyl-2,4,6(1H,3H,5H)-
pyrimidinetrione ; 5-(1-Cyclohepten-1-yl)-5-ethylbarbituric acid ; 5-(1-Cycloheptenyl)-5-ethylbarbitursaeure ; 5-Ethyl-5-(1'-cycloheptenyl)-barbituric acid ; 5-Ethyl-5-cycloheptenylbarbituric acid ; Cycloheptenylethylmalonylurea ; Eudan ; G 475 ; Heptabarb ; Heptabarbe ; Heptabarbe [INN-French] ; Heptabarbital ; Heptabarbitone ; Heptabarbo ; Heptabarbo [INN-Spanish] ; Heptabarbum ; Heptabarbum [INN-Latin] ; Heptadorm ; Heptamal ; Heptamalum ; Heptbarbital ; Medapan ; Medomin ; Medomine ; Noctyn ; UNII-V10R70ML23 .