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496786-98-2

Basic Information
CAS No.: 496786-98-2
Name: 4-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDIN-2-YL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data: 11
Molecular Structure:
Molecular Structure of 496786-98-2 (4-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDIN-2-YL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
Formula: C20H32BN3O4
Molecular Weight: 389.303
Synonyms: 1,1-Dimethylethyl4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1-piperazinecarboxylate;4-[5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylicacid tert-butyl ester;tert-Butyl4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate;
Density: 1.14 g/cm3
Melting Point: 165-169 °C
Boiling Point: 515.9 °C at 760 mmHg
Flash Point: 265.8 °C
Hazard Symbols: Xi
Safety: 22-24/25
PSA: 64.13000
LogP: 2.44080
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  • 4-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDIN-2-YL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

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Specification

The 1-Piperazinecarboxylicacid, 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-,1,1-dimethylethyl esterr, with the CAS registry number496786-98-2, has the systematic name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate. It belongs to the following product categories: Heterocyclic Compounds; Boronic ester; Organoborons; Pyridin. And the molecular formula of the chemical is C20H32BN3O4. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.

The characteristics of 1-Piperazinecarboxylicacid, 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-,1,1-dimethylethyl ester are as followings: (1)#H bond acceptors: 7; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 64.13 Å2; (5)Index of Refraction: 1.536; (6)Molar Refractivity: 106.51 cm3; (7)Molar Volume: 341.3 cm3; (8)Polarizability: 42.22×10-24cm3; (9)Surface Tension: 44.4 dyne/cm; (10)Density: 1.14 g/cm3; (11)Flash Point: 265.8 °C; (12)Enthalpy of Vaporization: 78.78 kJ/mol; (13)Boiling Point: 515.9 °C at 760 mmHg; (14)Vapour Pressure: 9.48E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC1(C)OB(OC1(C)C)c2ccc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
(3)InChIKey: JWUBVPJWWYYRLJ-UHFFFAOYAH