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Carbamic acid,N-[(2-borono-5-fluorophenyl)methyl]-, 1,1-dimethylethyl ester (850568-64-8)

Identification
Name:Carbamic acid,N-[(2-borono-5-fluorophenyl)methyl]-, 1,1-dimethylethyl ester
Synonyms:Carbamicacid, [(2-borono-5-fluorophenyl)methyl]-, 1,1-dimethylethyl ester (9CI);[2-[[(tert-Butoxycarbonyl)amino]methyl]-4-fluorophenyl]boronic acid;
CAS:850568-64-8
Molecular Formula: C12H17BFNO4
Molecular Weight: 269.08
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)
Molecular Structure: (C12H17BFNO4) Carbamicacid, [(2-borono-5-fluorophenyl)methyl]-, 1,1-dimethylethyl ester (9CI);[2-[[(tert-Butoxycar...
Properties
Density:1.21 g/cm3
Refractive index:1.514
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

Storage Temperature: Keep Cold
Safety Data
 

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