4-(3-NITRO-PYRIDIN-2-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

The IUPAC name of 1-Boc-4-(3-nitropyridin-2-yl)piperazine is tert-butyl 4-(3-nitropyridin-2-yl)piperazine-1-carboxylate. With the CAS registry number 153473-24-6, it is also named as 4-(3-Nitropyridin-2-yl)piperazine-1-carboxylic acid tert-butyl ester. The product's categories is pharmacetical. And its molecular formula is C₁₄H₂₀N₄O₄ and its molecular weight is 308.33.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.38 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2.35 ; (4)ACD/LogD (pH 7.4): 2.38 ; (5)H bond acceptors: 8 ; (6)H bond donors: 0 ; (7)Freely Rotating Bonds: 4 ; (8)Polar Surface Area: 91.49 Å² ; (9)Index of Refraction: 1.562 ; (10)Molar Refractivity: 79.47 cm³ ; (11)Molar Volume: 245 cm³ ; (12)Surface Tension: 53.2 dyne/cm ; (13)Density: 1.258 g/cm³ ; (14)Flash Point: 224.6 °C ; (15) Enthalpy of Vaporization: 70.62 kJ/mol ; (16)Boiling Point: 447.8 °C at 760 mmHg ; (17)Vapour Pressure: 3.26E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c1cccnc1N2CCN(CC2)C(=O)OC(C)(C);
(2)InChI:InChI=1/C14H20N4O4/c1-14(2,3)22-13(19)17-9-7-16(8-10-17)12-11(18(20)21)5-4-6-15-12/h4-6H,7-10H2,1-3H3;
(3)InChIKey:FXKKCZGSSAXGMV-UHFFFAOYAS ;
(4)Std. InChI:InChI=1S/C14H20N4O4/c1-14(2,3)22-13(19)17-9-7-16(8-10-17)12-11(18(20)21)5-4-6-15-12/h4-6H,7-10H2,1-3H3;
(5)Std. InChIKey:FXKKCZGSSAXGMV-UHFFFAOYSA-N.