Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
1-Piperazinecarboxylicacid, 3-cyano-, 1,1-dimethylethyl ester |
EINECS | N/A |
CAS No. | 859518-35-7 | Density | 1.06 g/cm3 |
PSA | 62.12000 | LogP | 1.54868 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H18N2O2 | Boiling Point | 322.9 °C at 760 mmHg |
Molecular Weight | 210.27282 | Flash Point | 149.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Cyano-piperazine-1-carboxylicacid tert-butyl ester;4-N-Boc-2-cyanopiperidine;4-Boc-2-cyanopiperidine; |
Article Data | 3 |
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