Ethyl (R)-1-Boc-nipecotate supplier

Name
(R)-1-BOC-3-HYDROXYMETHYLPIPERIDINE ETHYL ESTER
EINECS
CAS No. 194726-40-4
Article Data12
CAS DataBase
Density 1.078 g/cm³
Solubility
Melting Point 35.0 to 39.0 °C
Formula C₁₃H₂₃NO₄
Boiling Point 323.885 °C at 760 mmHg
Molecular Weight 257.33
Flash Point 149.681 °C
Transport Information
Appearance
Safety 26-36/37
Risk Codes 22-36/37/38
Molecular Structure
Hazard Symbols Xn
Synonyms 1,3-Piperidinedicarboxylicacid, 1-(1,1-dimethylethyl) 3-ethyl ester, (R)-;(R)-1-(tert-Butoxycarbonyl)-piperidine-3-carboxylicacid ethyl ester;Ethyl (3R)-1-tert-butoxycarbonyl-3-piperidinecarboxylate;Ethyl (R)-N-Boc-nipecotate;
PSA 55.84000
LogP 2.13450

Ethyl (R)-1-Boc-nipecotate Specification

The Ethyl (R)-1-Boc-nipecotate, with the cas registry number of 194726-40-4, is also known as Ethyl (3R)-1-tert-butoxycarbonyl-3-piperidinecarboxylate and (R)-1,3-Piperidinedicarboxylic acid 1-tert-butyl 3-ethyl ester. This chemical's molecular formula is C₁₃H₂₃NO₄ and formula weight is 257.33. What's more, both its IUPAC name and systematic name are the same which is called 1-tert-Butyl 3-ethyl (3R)-piperidine-1,3-dicarboxylate.

Physical properties about this chemical are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.61; (6)ACD/BCF (pH 7.4): 22.61; (7)ACD/KOC (pH 5.5): 324.4; (8)ACD/KOC (pH 7.4): 324.4; (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: 1.473; (14)Molar Refractivity: 67.02 cm³; (15)Molar Volume: 238.8 cm³; (16)Surface Tension: 37.9 dyne/cm; (17)Density: 1.077 g/cm³; (18)Flash Point: 149.7 °C; (19)Enthalpy of Vaporization: 56.59 kJ/mol; (20)Boiling Point: 323.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000254 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CCC[C@@H](C(=O)OCC)C1;
(2)InChI: InChI=1/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1;
(3)InChIKey: YCXCRFGBFZTUSU-SNVBAGLBBY;
(4)Std. InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1;
(5)Std. InChIKey: YCXCRFGBFZTUSU-SNVBAGLBSA-N.

Product Name

(R)-1-BOC-3-HYDROXYMETHYLPIPERIDINE ETHYL ESTER

Ethyl (R)-1-Boc-nipecotate Specification

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