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Basic Information
CAS No.: 7391-66-4
Name: 1,3-Dimethyl-5-phenylbarbituric acid
Article Data: 9
Cas Database
Molecular Structure:
Molecular Structure of 7391-66-4 (1,3-Dimethyl-5-phenylbarbituric acid)
Formula: C12H12 N2 O3
Molecular Weight: 232.239
Synonyms: Barbituric acid,1,3-dimethyl-5-phenyl- (7CI,8CI); 1,3-Dimethyl-5-phenylbarbituric acid; NSC125776; NSC 128098
EINECS: 230-981-2
Density: 1.274g/cm3
Melting Point: 140.0-140.5 °C
Boiling Point: 352.7°Cat760mmHg
Flash Point: 155.2°C
PSA: 57.69000
LogP: 0.69640
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Chemistry

Molecular Structure of 1,3-Dimethyl-5-phenylbarbituric acid (CAS No.7391-66-4):
 
Molecular Formula: C12H12N2O3
Molecular Weight: 232.2353
CAS No: 7391-66-4
H bond acceptors: 5
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 57.69 Å2
Index of Refraction: 1.57
Molar Refractivity: 59.83 cm3
Molar Volume: 182.2 cm3
Surface Tension: 48.3 dyne/cm
Density: 1.274 g/cm3
Flash Point: 155.2 °C
Enthalpy of Vaporization: 59.75 kJ/mol
Boiling Point: 352.7 °C at 760 mmHg
Vapour Pressure: 3.78E-05 mmHg at 25°C
IUPAC Name: 1,3-Dimethyl-5-phenyl-1,3-diazinane-2,4,6-trione  
InChI: InChI=1/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3
InChIKey: UGFMJBRXTRUGJC-UHFFFAOYAH
Std. InChI: InChI=1S/C12H12N2O3/c1-13-10(15)9(8-6-4-3-5-7-8)11(16)14(2)12(13)17/h3-7,9H,1-2H3
Std. InChIKey: UGFMJBRXTRUGJC-UHFFFAOYSA-N
Product Categories: Organic acids
Classification Code: Drug / Therapeutic Agent

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported 3gm/kg (3000mg/kg)   Journal of the American Chemical Society. Vol. 63, Pg. 356, 1941.

Specification

   1,3-Dimethyl-5-phenylbarbituric acid (CAS No.7391-66-4), its synonyms are 1,3-Dimethyl-5-phenyl-pyrimidine-2,4,6-trione ; 1,3-Dimethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione ; 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-dimethyl-5-phenyl- .