Ethyl 4-hydroxy-2-methylthio-5-pyrimidinecarboxylate supplier

Name
1,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINE-CARBOXYLATE ACID ETHYL ESTER
EINECS
CAS No. 53554-29-3
Article Data15
CAS DataBase
Density 1.37g/cm³
Solubility
Melting Point 136-144°C
Formula C₈H₁₀N₂O₃S
Boiling Point 340.4 °C at 760 mmHg
Molecular Weight 214.245
Flash Point 159.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 5-Pyrimidinecarboxylicacid, 1,4-dihydro-2-(methylthio)-4-oxo-, ethyl ester (9CI);5-Pyrimidinecarboxylic acid, 4-hydroxy-2-(methylthio)-, ethyl ester (6CI);2-Methylmercapto-4-hydroxy-5-carbethoxypyrimidine;4-Hydroxy-2-(methylsulfanyl)pyrimidine-5-carboxylic acid ethyl ester;4-Hydroxy-2-methylthiopyrimidine-5-carboxylic acid ethyl ester;Ethyl2S-methyl-4-hydroxypyrimidine-5-carboxylate;NSC 104155;NSC 43816;
PSA 97.61000
LogP 1.08080

Ethyl 4-hydroxy-2-methylthio-5-pyrimidinecarboxylate Specification

The 5-Pyrimidinecarboxylicacid, 1,6-dihydro-2-(methylthio)-6-oxo-, ethyl ester, with CAS registry number 53554-29-3, has the systematic name of ethyl 2-(methylsulfanyl)-4-oxo-1,4-dihydropyrimidine-5-carboxylate. Besides this, it is also called 1,4-Dihydro-2-(methylthio)-4-oxo-5-pyrimidine-carboxylate acid ethyl ester. And the chemical formula of this chemical is C₈H₁₀N₂O₃S.

Physical properties of 5-Pyrimidinecarboxylicacid, 1,6-dihydro-2-(methylthio)-6-oxo-, ethyl ester: (1)ACD/LogP: 0.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.46; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 7.42; (6)ACD/BCF (pH 7.4): 2.93; (7)ACD/KOC (pH 5.5): 142.08; (8)ACD/KOC (pH 7.4): 56.05; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 84.27 Å²; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 53.5 cm³; (15)Molar Volume: 156.1 cm³; (16)Polarizability: 21.21×10^-24cm³; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 159.7 °C; (20)Enthalpy of Vaporization: 60.71 kJ/mol; (21)Boiling Point: 340.4 °C at 760 mmHg; (22)Vapour Pressure: 4.37E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1/C(=C\N=C(\SC)N1)C(=O)OCC
(2)InChI: InChI=1/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)
(3)InChIKey: HDIWKNXVBQPJCO-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H10N2O3S/c1-3-13-7(12)5-4-9-8(14-2)10-6(5)11/h4H,3H2,1-2H3,(H,9,10,11)
(5)Std. InChIKey: HDIWKNXVBQPJCO-UHFFFAOYSA-N

Product Name

1,4-DIHYDRO-2-(METHYLTHIO)-4-OXO-5-PYRIMIDINE-CARBOXYLATE ACID ETHYL ESTER

Ethyl 4-hydroxy-2-methylthio-5-pyrimidinecarboxylate Specification

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