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496-76-4

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Basic Information
CAS No.: 496-76-4
Name: ISOBARBITURIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 496-76-4 (ISOBARBITURIC ACID)
Formula: C4H4N2O3
Molecular Weight: 128.087
Synonyms: Isobarbituricacid (6CI,7CI,8CI);NSC 95958;
EINECS: 207-829-9
Density: 1.455g/cm3
Melting Point: >300 °C (dec.)(lit.)
Boiling Point: 534.5oC at 760mmHg
Flash Point: 277oC
Hazard Symbols: R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety: 26-36
PSA: 85.95000
LogP: -1.23120
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Specification

The 2,4,5(3H)-Pyrimidinetrione,dihydro-, with the CAS registry number 496-76-4, has the systematic name of dihydropyrimidine-2,4,5(3H)-trione. It is also called 1,3-diazinane-2,4,5-trione. And the molecular formula of the chemical is C4H4N2O3.

The characteristics of 2,4,5(3H)-Pyrimidinetrione,dihydro- are as followings: (1)ACD/LogP: -1.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.74; (4)ACD/LogD (pH 7.4): -1.94; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.68; (8)ACD/KOC (pH 7.4): 1.68; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 57.69 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 25.53 cm3; (15)Molar Volume: 88 cm3; (16)olarizability: 10.12×10-24cm3; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.455 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1C(=O)NC(=O)NC1
(2)InChI: InChI=1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1H2,(H2,5,6,8,9)
(3)InChIKey: FQXOOGHQVPKHPG-UHFFFAOYAA