-
Name
4-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIDIN-2-YL]-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
- EINECS
- CAS No. 496786-98-2
- Article Data11
- CAS DataBase
- Density 1.14 g/cm3
- Solubility
- Melting Point 165-169 °C
- Formula C20H32BN3O4
- Boiling Point 515.9 °C at 760 mmHg
- Molecular Weight 389.303
- Flash Point 265.8 °C
- Transport Information
- Appearance
- Safety 22-24/25
- Risk Codes
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Molecular Structure
- Hazard Symbols Xi
- 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;
- PSA 64.13000
- LogP 2.44080
1-Piperazinecarboxylicacid, 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-,1,1-dimethylethyl ester 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
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