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41613-26-7

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Basic Information
CAS No.: 41613-26-7
Name: 1,3-DIMETHYL-5-NITROURACIL HYDRATE
Article Data: 20
Molecular Structure:
Molecular Structure of 41613-26-7 (1,3-DIMETHYL-5-NITROURACIL HYDRATE)
Formula: C6H7N3O4
Molecular Weight: 185.139
Synonyms: Uracil,1,3-dimethyl-5-nitro- (6CI,7CI);1,3-Dimethyl-5-nitrouracil;N1,N3-Dimethyl-5-nitrouracil;NSC 70452;
EINECS: 255-462-8
Density: 1.51 g/cm3
Melting Point: 155-160ºC(lit.)
Boiling Point: 262.7 °C at 760 mmHg
Flash Point: 112.7 °C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26-36/37
PSA: 99.05000
LogP: -0.54890
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Specification

The 2,4(1H,3H)-Pyrimidinedione,1,3-dimethyl-5-nitro- is an organic compound with the formula C6H7N3O4. The IUPAC name of this chemical is 1,3-dimethyl-5-nitropyrimidine-2,4-dione. With the CAS registry number 41613-26-7, it is also named as 1,3-dimethyl-5-nitrouracil.

Physical properties about 2,4(1H,3H)-Pyrimidinedione,1,3-dimethyl-5-nitro- are: (1)ACD/LogP: -0.09; (2)ACD/LogD (pH 5.5): -0.09; (3)ACD/LogD (pH 7.4): -0.09; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 21.23; (7)ACD/KOC (pH 7.4): 21.23; (8)#H bond acceptors: 7; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 86.44 Å2; (11)Index of Refraction: 1.592; (12)Molar Refractivity: 41.49 cm3; (13)Molar Volume: 122.4 cm3; (14)Polarizability: 16.44×10-24cm3; (15)Surface Tension: 63.9 dyne/cm; (16)Density: 1.51 g/cm3; (17)Flash Point: 112.7 °C; (18)Enthalpy of Vaporization: 50.05 kJ/mol; (19)Boiling Point: 262.7 °C at 760 mmHg; (20)Vapour Pressure: 0.0107 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(C(=O)\C(=C/N1C)[N+]([O-])=O)C
(2)InChI: InChI=1/C6H7N3O4/c1-7-3-4(9(12)13)5(10)8(2)6(7)11/h3H,1-2H3
(3)InChIKey: SDLBIQNBDPOOPJ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C6H7N3O4/c1-7-3-4(9(12)13)5(10)8(2)6(7)11/h3H,1-2H3
(5)Std. InChIKey: SDLBIQNBDPOOPJ-UHFFFAOYSA-N