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Ethyl 4-methylamino-2-methylsulfanyl-pyrimidine-5-carboxylate

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Name

Ethyl 4-methylamino-2-methylsulfanyl-pyrimidine-5-carboxylate

EINECS 1533716-785-6
CAS No. 76360-82-2 Density 1.24 g/cm3
PSA 89.41000 LogP 1.48990
Solubility N/A Melting Point 91-93 °C
Formula C9H13N3O2S Boiling Point 368.9 °C at 760 mmHg
Molecular Weight 227.2834 Flash Point 176.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 76360-82-2 (ETHYL 4-(METHYLAMINO)-2-(METHYLSULFANYL)-5-PYRIMIDINECARBOXYLATE) Hazard Symbols N/A
Synonyms

ethyl 4-(methylamino)-2-(methylthio)pyrimidine-5-carboxylate;4-Methylamino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester;ethyl 4-methylamino-2-methylsulfanylpyrimidine-5-carboxylate;4-(Methylamino)-2-(methylthio)pyrimidine-5-carboxylic Acid Ethyl Ester;4-methylamino-2-methanesulfanyl-pyrimidine-5-carboxylic acid ethyl ester;Ethyl4-(methylamino)-2-(methylsulfanyl)-5-pyrimidinecarboxylate;

Article Data 44

Ethyl 4-methylamino-2-methylsulfanyl-pyrimidine-5-carboxylate Specification

The Ethyl 4-methylamino-2-methylsulfanyl-pyrimidine-5-carboxylate, with the CAS registry number 76360-82-2, is also known as 4-Methylamino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester. This chemical's molecular formula is C9H13N3O2S and molecular weight is 227.28. What's more, both its IUPAC name and systematic name are the same which is called Ethyl 4-(methylamino)-2-methylsulfanylpyrimidine-5-carboxylate.

Physical properties about Ethyl 4-methylamino-2-methylsulfanyl-pyrimidine-5-carboxylate are: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 19.92; (6)ACD/BCF (pH 7.4): 20.05; (7)ACD/KOC (pH 5.5): 295.75; (8)ACD/KOC (pH 7.4): 297.63; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 80.62 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 59 cm3; (15)Molar Volume: 182.3 cm3; (16)Surface Tension: 55.5 dyne/cm; (17)Density: 1.24 g/cm3; (18)Flash Point: 176.9 °C; (19)Enthalpy of Vaporization: 61.56 kJ/mol; (20)Boiling Point: 368.9 °C at 760 mmHg; (21)Vapour Pressure: 1.24E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)c1cnc(SC)nc1NC
(2) InChI: InChI=1/C9H13N3O2S/c1-4-14-8(13)6-5-11-9(15-3)12-7(6)10-2/h5H,4H2,1-3H3,(H,10,11,12)
(3) InChIKey: VDDZMXQAZJMGPK-UHFFFAOYAV

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