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| CAS No.: | 850568-64-8 |
|---|---|
| Name: | 2-(N-Boc-aminomethyl)-4-fluorophenylboronic acid |
| Molecular Structure: | |
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| Formula: | C12H17BFNO4 |
| Molecular Weight: | 269.081 |
| Synonyms: | Carbamicacid, [(2-borono-5-fluorophenyl)methyl]-, 1,1-dimethylethyl ester (9CI);[2-[[(tert-Butoxycarbonyl)amino]methyl]-4-fluorophenyl]boronic acid; |
| Density: | 1.21 g/cm3 |
| Melting Point: | 90-94 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 78.79000 |
| LogP: | 0.92110 |
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Specification
The cas register number of 2-(N-Boc-aminomethyl)-4-fluorophenylboronic acid is 850568-64-8. It also can be called as carbamic acid, N-[(2-borono-5-fluorophenyl)methyl]-, 1,1-dimethylethyl ester and the Systematic name about this chemical is (2-{[(tert-butoxycarbonyl)amino]methyl}-4-fluorophenyl)boronic acid.
Physical properties about 2-(N-Boc-aminomethyl)-4-fluorophenylboronic acid are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 48Å2; (7)Index of Refraction: 1.514; (8)Molar Refractivity: 66.69 cm3; (9)Molar Volume: 221.2 cm3.
People can use the following data to convert to the molecule structure.
1.SMILES: Fc1cc(c(B(O)O)cc1)CNC(=O)OC(C)(C)C
2.InChI: InChI=1/C12H17BFNO4/c1-12(2,3)19-11(16)15-7-8-6-9(14)4-5-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,15,16)
3.InChIKey: WANLARIENVQVRS-UHFFFAOYAW