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| CAS No.: | 170017-74-0 |
|---|---|
| Name: | 4-(2-AMINO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Molecular Structure: | |
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| Formula: | C15H23N3O2 |
| Molecular Weight: | 277.367 |
| Synonyms: | 1-(2-Aminophenyl)-4-(tert-butoxycarbonyl)piperazine;1-tert-Butoxycarbonyl-4-(2-aminophenyl)piperazine;4-(2-Aminophenyl)piperazine-1-carboxylic acid tert-butylester;tert-Butyl4-(2-aminophenyl)piperazine-1-carboxylate; |
| Density: | 1.145 g/cm3 |
| Boiling Point: | 416.3 °C at 760 mmHg |
| Flash Point: | 205.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 45 |
| PSA: | 58.80000 |
| LogP: | 2.91000 |
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Specification
The 1-Piperazinecarboxylicacid, 4-(2-aminophenyl)-, 1,1-dimethylethyl ester, with CAS registry number 170017-74-0, has the systematic name of tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate. Besides this, it is also called 4-(2-Amino-phenyl)-piperazine-1-carboxylic acid tert-butyl ester. And the chemical formula of this chemical is C15H23N3O2.
Physical properties of 1-Piperazinecarboxylicacid, 4-(2-aminophenyl)-, 1,1-dimethylethyl ester: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.599; (4)ACD/LogD (pH 7.4): 3.157; (5)ACD/BCF (pH 5.5): 40.498; (6)ACD/BCF (pH 7.4): 146.587; (7)ACD/KOC (pH 5.5): 338.228; (8)ACD/KOC (pH 7.4): 1224.247; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.8 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 79.075 cm3; (15)Molar Volume: 242.225 cm3; (16)Polarizability: 31.348×10-24cm3; (17)Surface Tension: 47.87 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 205.57 °C; (20)Enthalpy of Vaporization: 66.951 kJ/mol; (21)Boiling Point: 416.298 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c2ccccc2N
(2)InChI: InChI=1/C15H23N3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-7-5-4-6-12(13)16/h4-7H,8-11,16H2,1-3H3
(3)InChIKey: LNDQGWAWYKFYAO-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-7-5-4-6-12(13)16/h4-7H,8-11,16H2,1-3H3
(5)Std. InChIKey: LNDQGWAWYKFYAO-UHFFFAOYSA-N