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Cas Database |
| Name |
1-Piperazinecarboxylicacid, 4-(4-cyanophenyl)-, 1,1-dimethylethyl ester |
EINECS | N/A |
| CAS No. | 186650-98-6 | Density | 1.17 g/cm3 |
| PSA | 56.57000 | LogP | 2.61828 |
| Solubility | N/A | Melting Point |
128-126 °C |
| Formula | C16H21N3O2 | Boiling Point | 445.7 °C at 760 mmHg |
| Molecular Weight | 287.362 | Flash Point | 223.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes |
 Harmful:; |
|
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
4-(4-Cyanophenyl)piperazine-1-carboxylicacid tert-butyl ester;tert-Butyl 4-(4-Cyanophenyl)piperazine-1-carboxylate; |
Article Data | 14 |
1-Piperazinecarboxylicacid, 4-(4-cyanophenyl)-, 1,1-dimethylethyl ester Specification
The 1-Piperazinecarboxylicacid, 4-(4-cyanophenyl)-, 1,1-dimethylethyl ester, with the CAS registry number 186650-98-6, is also known as 1-Boc-4-(4-cyanophenyl)piperazine. This chemical's molecular formula is C16H21N3O2 and molecular weight is 287.3568. Its systematic name is called tert-butyl 4-(4-cyanophenyl)piperazine-1-carboxylate.
Physical properties of 1-Piperazinecarboxylicacid, 4-(4-cyanophenyl)-, 1,1-dimethylethyl ester: (1)ACD/LogP: 2.13; (2)ACD/LogD (pH 5.5): 2.13; (3)ACD/LogD (pH 7.4): 2.13; (4)ACD/BCF (pH 5.5): 24.61; (5)ACD/BCF (pH 7.4): 24.63; (6)ACD/KOC (pH 5.5): 344.63; (7)ACD/KOC (pH 7.4): 344.8; (8)#H bond acceptors: 5; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.571; (11)Molar Refractivity: 80.57 cm3; (12)Molar Volume: 245.1 cm3; (13)Surface Tension: 51.5 dyne/cm; (14)Density: 1.17 g/cm3; (15)Flash Point: 223.4 °C; (16)Enthalpy of Vaporization: 70.38 kJ/mol; (17)Boiling Point: 445.7 °C at 760 mmHg; (18)Vapour Pressure: 3.86E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCN(c1ccc(C#N)cc1)CC2
(2)InChI: InChI=1/C16H21N3O2/c1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-6-4-13(12-17)5-7-14/h4-7H,8-11H2,1-3H3
(3)InChIKey: WIBWVYVIBJOVIW-UHFFFAOYAR
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