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Name |
N-Boc-2-Cyanopiperidine |
EINECS | N/A |
CAS No. | 153749-89-4 | Density | 1.07 g/cm3 |
PSA | 53.33000 | LogP | 2.23748 |
Solubility | N/A | Melting Point |
62-67℃ |
Formula | C11H18N2O2 | Boiling Point | 325.3 °C at 760 mmHg |
Molecular Weight | 210.27 | Flash Point | 150.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 37 | Risk Codes | 22-43 |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
1-tert-Butoxycarbonyl-2-cyanopiperidine; |
Article Data | 16 |
The N-Boc-2-Cyanopiperidine is an organic compound with the formula C11H18N2O2. The IUPAC name of this chemical is tert-butyl 2-cyanopiperidine-1-carboxylate. With the CAS registry number 153749-89-4, it is also named as 1-Piperidinecarboxylic acid, 2-cyano-, 1,1-dimethylethyl ester. The product's categories are Pyrans, Piperidines & Piperazines; Piperidine.
Physical properties about N-Boc-2-Cyanopiperidine are: (1)ACD/LogP: 0.96; (2)ACD/LogD (pH 5.5): 0.96; (3)ACD/LogD (pH 7.4): 0.96; (4)ACD/BCF (pH 5.5): 3.18; (5)ACD/BCF (pH 7.4): 3.18; (6)ACD/KOC (pH 5.5): 79.6; (7)ACD/KOC (pH 7.4): 79.6; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 53.33 Å2; (11)Index of Refraction: 1.487; (12)Molar Refractivity: 56.59 cm3; (13)Molar Volume: 196.4 cm3; (14)Polarizability: 22.43×10-24cm3; (15)Surface Tension: 40.7 dyne/cm; (16)Density: 1.07 g/cm3; (17)Flash Point: 150.5 °C; (18)Enthalpy of Vaporization: 56.74 kJ/mol; (19)Boiling Point: 325.3 °C at 760 mmHg; (20)Vapour Pressure: 0.000232 mmHg at 25°C.
Preparation: this chemical can be prepared by trimethyl-silanecarbonitrile and 2-tributylstannanyl-piperidine-1-carboxylic acid tert-butyl ester. This reaction will need reagent CAN and solvent acetonitrile, various solvent(s). The reaction time is 2 hours with reaction temperature of -45°C. The yield is about 80%.
Uses of N-Boc-2-Cyanopiperidine: it can be used to produce 2-cyano-2-[5-(diethoxy-phosphoryloxy)-pentyl]-piperidine-1-carboxylic acid tert-butyl ester at temperature of -78 °C. It will need reagent LDA, dimethylpropyleneurea and solvent tetrahydrofuran, hexane, tetrahydrofuran, hexane with reaction time of 9 hours. The yield is about 67%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1C(C#N)CCCC1
(2)InChI: InChI=1/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-7H2,1-3H3
(3)InChIKey: LKAJZBMOVZIKHA-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-7H2,1-3H3
(5)Std. InChIKey: LKAJZBMOVZIKHA-UHFFFAOYSA-N