5-TERT-BUTOXYCARBONYLAMINO-2-FLUOROISONICOTINIC ACID

The 5-tert-Butoxycarbonylamino-2-fluoroisonicotinic acid, with the CAS registry number 171178-42-0, is also known as 4-Pyridinecarboxylicacid, 5-[[(1,1-dimethylethoxy)carbonyl]amino]-2-fluoro-. This chemical's molecular formula is C₁₁H₁₃FN₂O₄ and molecular weight is 256.23. What's more, its systematic name is 2-Fluoro-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)isonicotinic acid.

Physical properties of 5-tert-Butoxycarbonylamino-2-fluoroisonicotinic acid are: (1)ACD/LogP: 2.458; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.15; (4)ACD/LogD (pH 7.4): -0.68; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.27; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 88.52 Å²; (13)Index of Refraction: 1.563; (14)Molar Refractivity: 61.149 cm³; (15)Molar Volume: 188.41 cm³; (16)Polarizability: 24.242×10^-24cm³; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 197.114 °C; (20)Enthalpy of Vaporization: 68.908 kJ/mol; (21)Boiling Point: 402.316 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by carbon dioxide and (6-fluoro-pyridin-3-yl)-carbamic acid tert-butyl ester at the temperature of -40 °C. This reaction will need reagents TMEDA, BuLi and solvents diethyl ether, hexane with the reaction time of 16 hours. The yield is about 47%.

Uses of 5-tert-Butoxycarbonylamino-2-fluoroisonicotinic acid: it can be used to produce 5-Amino-2-fluoropyridine-4-carboxylic acid at the ambient temperature. It will need reagents H₂O, TFA and solvent CH₂Cl₂ with the reaction time of 14 hours. The yield is about 94%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cnc(F)c1)NC(=O)OC(C)(C)C
(2)Std. InChI: InChI=1S/C11H13FN2O4/c1-11(2,3)18-10(17)14-7-5-13-8(12)4-6(7)9(15)16/h4-5H,1-3H3,(H,14,17)(H,15,16)
(3)Std. InChIKey: KGJLIDFAPYTBDU-UHFFFAOYSA-N