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18802-37-4

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Basic Information
CAS No.: 18802-37-4
Name: 6-AZAURACIL
Molecular Structure:
Molecular Structure of 18802-37-4 (6-AZAURACIL)
Formula: C3H3N3O2
Molecular Weight: 115.092
Synonyms: Hexahydro-1,2,4-triazine-3,5-dione;as-Triazine-3,5(2H,4H)-dione,dihydro- (6CI,7CI,8CI);5,6-Dihydro-6-azauracil;
EINECS: 207-318-0
Density: 1.86 g/cm3
Melting Point: 274-275 °C(lit.)
Boiling Point: 503.4 °Cat760mmHg
Flash Point: 258.3 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 78.61000
LogP: -1.54180
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Specification

This chemical is called 1,2,4-Triazine-3,5(2H,4H)-dione,dihydro-, and it's also named as  6-Azauracil. With the molecular formula of C3H3N3O2, its molecular weight is 113.07. The CAS registry number of this chemical is 18802-37-4.

Other characteristics of the 1,2,4-Triazine-3,5(2H,4H)-dione,dihydro- can be summarised as followings: (1)ACD/LogP: -0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.6; (4)ACD/LogD (pH 7.4): -1.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.14; (8)ACD/KOC (pH 7.4): 4.31; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.98 Å2; (13)Index of Refraction: 1.748; (14)Molar Refractivity: 24.68 cm3; (15)Molar Volume: 60.6 cm3; (16)Polarizability: 9.78×10-24cm3; (17)Surface Tension: 88.3 dyne/cm; (18)Density: 1.86 g/cm3; (19)Flash Point: 258.3 °C; (20)Enthalpy of Vaporization: 80.19 kJ/mol; (21)Boiling Point: 503.4 °C at 760 mmHg; (22)Vapour Pressure: 9.31E-11 mmHg at 25°C. 

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C1\C=N/NC(=O)N1
2.InChI: InChI=1/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
3.InChIKey: SSPYSWLZOPCOLO-UHFFFAOYAO