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5221-49-8

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Basic Information
CAS No.: 5221-49-8
Name: PYRIMITATE
Molecular Structure:
Molecular Structure of 5221-49-8 (PYRIMITATE)
Formula: C11H20N3O3PS
Molecular Weight: 305.338
Synonyms: 4-Pyrimidinol,2-(dimethylamino)-6-methyl-, O-ester with O,O-diethyl phosphorothioate (8CI);Diothyl;ICI 29661;O,O-Diethyl O-(2-dimethylamino-4-methyl-6-pyrimidyl)phosphorothioate;O,O-DiethylO-(2-dimethylamino-4-methylpyrimidin-6-yl)phosphorothionate;O,O-DiethylO-[2-dimethylamino-6-methyl-4-pyrimidinyl] phosphorothioate;Pyrimital;Pyrimitate;Pyrimithate;
EINECS: 226-020-1
Density: 1.229 g/cm3
Melting Point: <25 °C
Boiling Point: 389 °C at 760 mmHg
Flash Point: 189 °C
PSA: 98.61000
LogP: 3.17790
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Specification

The Phosphorothioic acid,O-[2-(dimethylamino)-6-methyl-4-pyrimidinyl] O,O-diethyl ester, with CAS registry number 5221-49-8, has the systematic name of O-[2-(dimethylamino)-6-methylpyrimidin-4-yl] O,O-diethyl phosphorothioate. Besides this, it is also called Pyrimitate. And the chemical formula of this chemical is C11H20N3O3PS. What's more, its EINECS is 226-020-1.

Physical properties of Phosphorothioic acid,O-[2-(dimethylamino)-6-methyl-4-pyrimidinyl] O,O-diethyl ester: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 640.11; (6)ACD/BCF (pH 7.4): 642.02; (7)ACD/KOC (pH 5.5): 3547.68; (8)ACD/KOC (pH 7.4): 3558.27; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 98.61 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 79.77 cm3; (15)Molar Volume: 248.4 cm3; (16)Polarizability: 31.62×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Density: 1.229 g/cm3; (19)Flash Point: 189 °C; (20)Enthalpy of Vaporization: 63.82 kJ/mol; (21)Boiling Point: 389 °C at 760 mmHg; (22)Vapour Pressure: 2.95E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=P(OCC)(OCC)Oc1nc(nc(c1)C)N(C)C
(2)InChI: InChI=1/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3
(3)InChIKey: MLDVVJZNWASRQL-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C11H20N3O3PS/c1-6-15-18(19,16-7-2)17-10-8-9(3)12-11(13-10)14(4)5/h8H,6-7H2,1-5H3
(5)Std. InChIKey: MLDVVJZNWASRQL-UHFFFAOYSA-N