1-Piperazinecarboxylicacid, 4-[(3-nitrophenyl)methyl]-, 1,1-dimethylethyl ester supplier

Name
TERT-BUTYL 4-(3-NITROBENZYL)PIPERAZINE-1-CARBOXYLATE
EINECS
CAS No. 203047-33-0
Article Data5
CAS DataBase
Density 1.208 g/cm³
Solubility
Melting Point 84 °C
Formula C₁₆H₂₃N₃O₄
Boiling Point 434.5 °C at 760 mmHg
Molecular Weight 321.376
Flash Point 216.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols C
Synonyms TERT-BUTYL 4-(3-NITROBENZYL)PIPERAZINE-1-CARBOXYLATE;TERT-BUTYL 4-(3-NITROBENZYL)TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE;BUTTPARK 99\06-10;4-(3-NITROBENZYL)PIPERAZINE, N1-BOC PROTECTED;4-(3-Nitrobenzyl)piperazine, N1-BOC protected 97%;N1-BOC-4-(3-NITROBENZYL)PIPERAZINE;1-Boc-4-(3-Nitrobenzyl)piperazine
PSA 78.60000
LogP 3.04650

1-Piperazinecarboxylicacid, 4-[(3-nitrophenyl)methyl]-, 1,1-dimethylethyl ester Specification

The 1-Piperazinecarboxylicacid, 4-[(3-nitrophenyl)methyl]-, 1,1-dimethylethyl ester, with the CAS registry number 203047-33-0, is also known as 1-Boc-4-(3-Nitrobenzyl)piperazine. This chemical's molecular formula is C₁₆H₂₃N₃O₄and molecular weight is 321.3715. What's more, its systematic name is called Tert-butyl 4-(3-nitrobenzyl)piperazine-1-carboxylate.

Physical properties about 1-Piperazinecarboxylicacid, 4-[(3-nitrophenyl)methyl]-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 2.21; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.21; (5)ACD/BCF (pH 5.5): 23.22; (6)ACD/BCF (pH 7.4): 28.3; (7)ACD/KOC (pH 5.5): 312.27; (8)ACD/KOC (pH 7.4): 380.55; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 78.6 Å²; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 86.1 cm³; (15)Molar Volume: 265.9 cm³; (16)Polarizability: 34.13×10^-24 cm³; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.208 g/cm³; (19)Flash Point: 216.6 °C; (20)Enthalpy of Vaporization: 69.07 kJ/mol; (21)Boiling Point: 434.5 °C at 760 mmHg; (22)Vapour Pressure: 9.39E-08 mmHg at 25 °C; (23)Melting point: 84 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc(ccc1)CN2CCN(C(=O)OC(C)(C)C)CC2
(2) InChI: InChI=1/C16H23N3O4/c1-16(2,3)23-15(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)19(21)22/h4-6,11H,7-10,12H2,1-3H3
(3) InChIKey: HWTWAJBOXCYPAM-UHFFFAOYAZ

Product Name

TERT-BUTYL 4-(3-NITROBENZYL)PIPERAZINE-1-CARBOXYLATE

1-Piperazinecarboxylicacid, 4-[(3-nitrophenyl)methyl]-, 1,1-dimethylethyl ester Specification

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