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CAS No.: | 444620-69-3 |
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Name: | tert-butyl 4-(isoquinolin-5-yl)piperazine-1-carboxylate |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C18H23N3O2 |
Molecular Weight: | 313.4 |
Synonyms: | 4-(Isoquinolin-5-yl)piperazine-1-carboxylicacid tert-butyl ester; |
Density: | 1.172 g/cm3 |
Boiling Point: | 476.2 °C at 760 mmHg |
Flash Point: | 241.8 °C |
PSA: | 45.67000 |
LogP: | 3.29480 |
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The 1-Piperazinecarboxylicacid, 4-(5-isoquinolinyl)-, 1,1-dimethylethyl ester, with its CAS registry number 444620-69-3, has its IUPAC Name of tert-butyl 4-isoquinolin-5-ylpiperazine-1-carboxylate. Besides, it has its molecular formula of C18H23N3O2 and molecular weight of 313.399.
Physical properties of 1-Piperazinecarboxylicacid, 4-(5-isoquinolinyl)-, 1,1-dimethylethyl ester: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.28; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 3.73; (6)ACD/BCF (pH 7.4): 18.36; (7)ACD/KOC (pH 5.5): 55.99; (8)ACD/KOC (pH 7.4): 275.33; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 45.67 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 90.77 cm3; (15)Molar Volume: 267.2 cm3; (16)Polarizability: 35.98×10-24cm3; (17)Surface Tension: 49.6 dyne/cm; (18)Density: 1.172 g/cm3; (19)Flash Point: 241.8 °C; (20)Enthalpy of Vaporization: 73.98 kJ/mol; (21)Boiling Point: 476.2 °C at 760 mmHg; (22)Vapour Pressure: 3.12E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:CC(C)(C)OC(=O)N1CCN(CC1)c2cccc3cnccc23
(2)InChI:InChI=1/C18H23N3O2/c1-18(2,3)23-17(22)21-11-9-20(10-12-21)16-6-4-5-14-13-19-8-7-15(14)16/h4-8,13H,9-12H2,1-3H3
(3)InChIKey:NHFVAONVLCETEV-UHFFFAOYAS