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509-86-4

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Basic Information
CAS No.: 509-86-4
Name: heptabarb
Molecular Structure:
Molecular Structure of 509-86-4 (heptabarb)
Formula: C13H18 N2 O3
Molecular Weight: 250.298
Synonyms: Barbituricacid, 5-(1-cyclohepten-1-yl)-5-ethyl- (6CI,8CI);5-(1-Cyclohepten-1-yl)-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione;5-(1-Cyclohepten-1-yl)-5-ethylbarbituric acid;5-Ethyl-5-(1-cycloheptenyl)barbituric acid;5-Ethyl-5-(1'-cycloheptenyl)-barbituric acid; G 475; Heptabarb; Heptabarbital;Heptabarbitone; Heptabarbum; Heptadorm; Heptamal; Medapan; Medomin; Medomine;Noctyn
Density: 1.174g/cm3
Melting Point: 174°
Boiling Point: °Cat760mmHg
Flash Point: °C
Solubility: 250.3mg/L(25 oC)
Safety: A poison by intraperitoneal and intravenous routes. Psychotropic effects by ingestion. When heated to decomposition it emits toxic fumes of NOx. See also BARBITURATES.
PSA: 82.25000
LogP: 2.19110
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Chemistry

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

Toxicity Data With Reference

1.    

ipr-rat LD50:220 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 93 (1948),101.
2.    

ipr-mus LD50:210 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 9 (1959),360.
3.    

ivn-dog LD50:105 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 93 (1948),101.
4.    

ivn-rbt LD50:119 mg/kg

     JPETAB    Journal of Pharmacology and Experimental Therapeutics. 93 (1948),101.

Safety Profile

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 NOx. See also BARBITURATES.

Specification

 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 .