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| CAS No.: | 170911-92-9 |
|---|---|
| Name: | 4-(4-Aminophenyl)piperazine-1-carboxylic acid tert-butyl ester |
| Article Data: | 48 |
| Molecular Structure: | |
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| Formula: | C15H23N3O2 |
| Molecular Weight: | 277.367 |
| Synonyms: | 1-Boc-4-(4-aminophenyl)piperazine;1-tert-Butoxycarbonyl-4-(4-aminophenyl)piperidine;4-(1-tert-Butoxycarbonylpiperazin-4-yl)aniline;4-(4-(tert-Butoxycarbonyl)piperazin-1-yl)aniline;4-(4-Aminophenyl)piperazine-1-carboxylic acid tert-butyl ester;N-tert-Butyloxycarbonyl-N'-(4-aminophenyl)piperazine;tert-Butyl4-(4-aminophenyl)-1-piperazinecarboxylate; |
| Density: | 1.145 g/cm3 |
| Boiling Point: | 441.139 °C at 760 mmHg |
| Flash Point: | 220.593 °C |
| Solubility: | Slightly soluble in water. |
| PSA: | 58.80000 |
| LogP: | 2.91000 |
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Specification
The 4-(4-Aminophenyl)piperazine-1-carboxylic acid tert-butyl ester, with the CAS registry number 170911-92-9, is also known as 1-Boc-4-(4-aminophenyl)-piperazine. This chemical's molecular formula is C15H23N3O2 and molecular weight is 277.36. Its IUPAC name is called tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate.
Physical properties of 4-(4-Aminophenyl)piperazine-1-carboxylic acid tert-butyl ester: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.078; (4)ACD/LogD (pH 7.4): 1.491; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.181; (7)ACD/KOC (pH 5.5): 4.85; (8)ACD/KOC (pH 7.4): 125.556; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.567; (13)Molar Refractivity: 79.075 cm3; (14)Molar Volume: 242.225 cm3; (15)Surface Tension: 47.87 dyne/cm; (16)Density: 1.145 g/cm3; (17)Flash Point: 220.593 °C; (18)Enthalpy of Vaporization: 69.839 kJ/mol; (19)Boiling Point: 441.139 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)N
(2)InChI: InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11,16H2,1-3H3
(3)InChIKey: RXFHRKPNLPBDGE-UHFFFAOYSA-N