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365413-31-6

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Basic Information
CAS No.: 365413-31-6
Name: tert-Butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate
Article Data: 25
Molecular Structure:
Molecular Structure of 365413-31-6 (tert-Butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]tetrahydro-1(2H)-pyridinecarboxylate)
Formula: C16H24N2O4S
Molecular Weight: 340.444
Synonyms: 1,1-Dimethylethyl4-[4-(ethoxycarbonyl)-2-thiazolyl]-1-piperidinecarboxylate;tert-Butyl4-(4-Ethoxycarbonylthiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate;
Density: 1.19 g/cm3
Melting Point: 71 °C
Boiling Point: 444.9 °C at 760 mmHg
Flash Point: 222.8 °C
Hazard Symbols: Xn
Risk Codes: 22-36/37/38
Safety: 22-26-36/37/39
PSA: 96.97000
LogP: 3.37220
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Specification

The 1-Piperidinecarboxylicacid, 4-[4-(ethoxycarbonyl)-2-thiazolyl]-, 1,1-dimethylethyl ester, with the CAS registry number 365413-31-6, has the systematic name of tert-butyl 4-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate. And the molecular formula of the chemical is C16H24N2O4S.

The characteristics of 1-Piperidinecarboxylicacid, 4-[4-(ethoxycarbonyl)-2-thiazolyl]-, 1,1-dimethylethyl ester are as followings: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 100.95; (6)ACD/BCF (pH 7.4): 100.95; (7)ACD/KOC (pH 5.5): 946.58; (8)ACD/KOC (pH 7.4): 946.59; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 96.97 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 88.76 cm3; (15)Molar Volume: 285.9 cm3; (16)Polarizability: 35.18×10-24cm3; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 222.8 °C; (20)Enthalpy of Vaporization: 70.27 kJ/mol; (21)Boiling Point: 444.9 °C at 760 mmHg; (22)Vapour Pressure: 4.14E-08 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCC(c1nc(cs1)C(=O)OCC)CC2
(2)InChI: InChI=1/C16H24N2O4S/c1-5-21-14(19)12-10-23-13(17-12)11-6-8-18(9-7-11)15(20)22-16(2,3)4/h10-11H,5-9H2,1-4H3
(3)InChIKey: LBRUPXMVELEXIV-UHFFFAOYAO