The Boc-L-pentafluorophenylalanine, with the CAS registry number 34702-60-8, has the systematic name of N-(tert-butoxycarbonyl)-2,3,4,5,6-pentafluoro-L-phenylalanine. It should be stored at -15°C. It belongs to the following product categories: Amino Acids; Phenylalanine Analogs and Other Aromatic Alpha Amino Acids; Amino Acid Derivatives; a-Amino.The molecular formula of the chemical is C14H14F5NO4.
The characteristics of Boc-L-pentafluorophenylalanine are as followings: (1)ACD/LogP: 3.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.92; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.24; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.476; (14)Molar Refractivity: 70.42 cm3; (15)Molar Volume: 249.6 cm3; (16)Polarizability: 27.91×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.422 g/cm3; (19)Flash Point: 202.4 °C; (20)Enthalpy of Vaporization: 69.96 kJ/mol; (21)Boiling Point: 411.1 °C at 760 mmHg; (22)Vapour Pressure: 1.7E-07 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(c(F)c(F)c(F)c1F)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C14H14F5NO4/c1-14(2,3)24-13(23)20-6(12(21)22)4-5-7(15)9(17)11(19)10(18)8(5)16/h6H,4H2,1-3H3,(H,20,23)(H,21,22)/t6-/m0/s1
(3)InChIKey: UZDKQMIDSLETST-LURJTMIEBI
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