CAS No.278789-43-8,N-Boc-3-Methylnipecotic acid ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	278789-43-8
Name:	N-Boc-3-Methylnipecotic acid ethyl ester
Article Data:	10

Formula:	C₁₄H₂₅NO₄
Molecular Weight:	271.357
Synonyms:	1-(tert-Butoxycarbonyl)-3-(ethoxycarbonyl)-3-methylpiperidine;1-tert-Butyl 3-ethyl 3-methylpiperidine-1,3-dicarboxylate;Ethyl1-(tert-butoxycarbonyl)-3-methylpiperidine-3-carboxylate;tert-Butyl3-(ethoxycarbonyl)-3-methylpiperidine-1-carboxylate;
Density:	1.054 g/cm³
Boiling Point:	329.7 °C at 760 mmHg
Flash Point:	153.2 °C
PSA:	55.84000
LogP:	2.52460

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Specification

The N-Boc-3-Methylnipecotic acid ethyl ester, with the cas registry number 278789-43-8, has the systematic name of 1-tert-butyl 3-ethyl 3-methylpiperidine-1,3-dicarboxylate. And the molecular formula of the chemical is C₁₄H₂₅NO₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 58.27; (6)ACD/BCF (pH 7.4): 58.27; (7)ACD/KOC (pH 5.5): 638.7; (8)ACD/KOC (pH 7.4): 638.7; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å²; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 71.63 cm³; (15)Molar Volume: 257.2 cm³; (16)Polarizability: 28.39×10^-24cm³; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.054 g/cm³; (19)Flash Point: 153.2 °C; (20)Enthalpy of Vaporization: 57.22 kJ/mol; (21)Boiling Point: 329.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000175 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)C1(C)CCCN(C1)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C14H25NO4/c1-6-18-11(16)14(5)8-7-9-15(10-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
(3)InChIKey: MXJSGZQOVOWWST-UHFFFAOYAM