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Name	Cycloheptenylethylbarbituric acid	EINECS	N/A
CAS No.	509-86-4	Density	1.174g/cm³
PSA	82.25000	LogP	2.19110
Solubility	250.3mg/L(25 oC)	Melting Point	174°
Formula	C13H18 N2 O3	Boiling Point	°Cat760mmHg
Molecular Weight	250.298	Flash Point	°C
Transport Information	N/A	Appearance	N/A
Safety	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.	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
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

Cycloheptenylethylbarbituric acid Chemical Properties

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

Cycloheptenylethylbarbituric acid 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.

Cycloheptenylethylbarbituric acid 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 NO_x. See also BARBITURATES.

Cycloheptenylethylbarbituric acid 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 .

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