1-Piperazinecarboxylicacid, 3-cyano-, 1,1-dimethylethyl ester supplier

Name
4-N-Boc-2-cyanopiperidine
EINECS
CAS No. 859518-35-7
Article Data3
CAS DataBase
Density 1.06 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₈N₂O₂
Boiling Point 322.9 °C at 760 mmHg
Molecular Weight 210.27282
Flash Point 149.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Cyano-piperazine-1-carboxylicacid tert-butyl ester;4-N-Boc-2-cyanopiperidine;4-Boc-2-cyanopiperidine;
PSA 62.12000
LogP 1.54868

1-Piperazinecarboxylicacid, 3-cyano-, 1,1-dimethylethyl ester Specification

The systematic name of 1-Piperazinecarboxylicacid, 3-cyano-, 1,1-dimethylethyl ester is tert-butyl 2-cyanopiperidine-4-carboxylate. With the CAS registry number 859518-35-7, it is also named as 3-Cyano-piperazine-1-carboxylicacid tert-butyl ester. In addition, its molecular formula is C₁₁H₁₈N₂O₂ and its molecular weight is 210.27282.

The other characteristics of 1-Piperazinecarboxylicacid, 3-cyano-, 1,1-dimethylethyl ester can be summarized as: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.74; (4)#H bond acceptors: 4; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 3; (7)Polar Surface Area: 62.12 Å²; (8)Index of Refraction: 1.48; (9)Molar Refractivity: 56.34 cm³; (10)Molar Volume: 198.2 cm³; (11)Polarizability: 22.33×10^-24cm³; (12)Surface Tension: 39.2 dyne/cm; (13)Density: 1.06 g/cm³; (14)Flash Point: 149.1 °C; (15)Enthalpy of Vaporization: 56.48 kJ/mol; (16)Boiling Point: 322.9 °C at 760 mmHg; (17)Vapour Pressure: 0.000271 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)OC(=O)C1CC(C#N)NCC1
(2)InChI: InChI=1/C11H18N2O2/c1-11(2,3)15-10(14)8-4-5-13-9(6-8)7-12/h8-9,13H,4-6H2,1-3H3
(3)InChIKey: VJOOKFRIALMVBT-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)8-4-5-13-9(6-8)7-12/h8-9,13H,4-6H2,1-3H3
(5)Std. InChIKey: VJOOKFRIALMVBT-UHFFFAOYSA-N

Product Name

4-N-Boc-2-cyanopiperidine

1-Piperazinecarboxylicacid, 3-cyano-, 1,1-dimethylethyl ester Specification

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