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898289-26-4

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Basic Information
CAS No.: 898289-26-4
Name: Methyl 2-thiomorpholin-4-ylisonicotinate
Molecular Structure:
Molecular Structure of 898289-26-4 (Methyl 2-thiomorpholin-4-ylisonicotinate)
Formula: C11H14N2O2S
Molecular Weight: 238.30606
Synonyms: Methyl 2-thiomorpholin-4-ylisonicotinate;Methyl 2-thiomorpholin-4-ylisonicotinate 97%;Methyl 2-(thiomorpholin-4-yl)pyridine-4-carboxylate
Density: 1.239g/cm3
Melting Point: 39-41 °C
Boiling Point: 421 °C at 760 mmHg
Flash Point: 208.4 °C
PSA: 67.73000
LogP: 1.48640
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Specification

The 4-Pyridinecarboxylicacid, 2-(4-thiomorpholinyl)-, methyl ester, with CAS registry number 898289-26-4, has the systematic name of methyl 2-thiomorpholinopyridine-4-carboxylate. This chemical is harmful. And the chemical formula of this chemical is C11H14N2O2S.

Physical properties of 4-Pyridinecarboxylicacid, 2-(4-thiomorpholinyl)-, methyl ester: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 1.32; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 67.73 Å2; (9)Index of Refraction: 1.585; (10)Molar Refractivity: 64.48 cm3; (11)Molar Volume: 192.2 cm3; (12)Polarizability: 25.56×10-24cm3; (13)Surface Tension: 50.4 dyne/cm; (14)Density: 1.239 g/cm3; (15)Flash Point: 208.4 °C; (16)Enthalpy of Vaporization: 67.49 kJ/mol; (17)Boiling Point: 421 °C at 76 mmHg; (18)Vapour Pressure: 2.7E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1ccnc(c1)N2CCSCC2
(2)InChI: InChI=1/C11H14N2O2S/c1-15-11(14)9-2-3-12-10(8-9)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3
(3)InChIKey: PKBDUKGWOJJNRV-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H14N2O2S/c1-15-11(14)9-2-3-12-10(8-9)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3
(5)Std. InChIKey: PKBDUKGWOJJNRV-UHFFFAOYSA-N