CAS No.76360-82-2,ETHYL 4-(METHYLAMINO)-2-(METHYLSULFANYL)-5-PYRIMIDINECARBOXYLATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	76360-82-2
Name:	ETHYL 4-(METHYLAMINO)-2-(METHYLSULFANYL)-5-PYRIMIDINECARBOXYLATE
Article Data:	44

Formula:	C₉H₁₃N₃O₂S
Molecular Weight:	227.2834
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;
EINECS:	1533716-785-6
Density:	1.24 g/cm³
Melting Point:	91-93 °C
Boiling Point:	368.9 °C at 760 mmHg
Flash Point:	176.9 °C
PSA:	89.41000
LogP:	1.48990

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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