5-ACETAMIDONICOTINIC ACID

The 3-Pyridinecarboxylicacid, 5-(acetylamino)-, with the CAS registry number 82817-65-0, is also known as 5-Acetamidonicotinic acid. It belongs to the product categories of Amines; Blocks; Carboxes; Pyridines. This chemical's molecular formula is C₈H₈N₂O₃ and molecular weight is 180.1607. What's more, its systematic name is called 5-(Acetylamino)pyridine-3-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.24; (2)#of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 59.5 Å²; (11)Index of Refraction: 1.628; (12)Molar Refractivity: 45.54 cm³; (13)Molar Volume: 128.2 cm³; (14)Polarizability: 18.05×10^-24 cm³; (15)Surface Tension: 67.2 dyne/cm; (16)Density: 1.404 g/cm³; (17)Flash Point: 238.7 °C; (18)Enthalpy of Vaporization: 77.3 kJ/mol; (19)Boiling Point: 471 °C at 760 mmHg; (20)Vapour Pressure: 1.12E-09 mmHg at 25 °C; (21)Melting Point: 292-294 °C.

Preparation of 3-Pyridinecarboxylicacid, 5-(acetylamino)-: this chemical can be prepared by 5-Amino-nicotinic acid and Acetic acid anhydride.

This reaction needs reagent Pyridine and at temperature of 120 °C. The reaction time is 22 hours. The yield is 54 %.

Uses of 3-Pyridinecarboxylicacid, 5-(acetylamino)-: it is used to produce other chemicals. For example, it is used to produce (3RS,5SR)-5-Acetamidopiperidine-3-carboxylic acid.

The reaction needs reagents 25percent aq. NH₃, H₂ and solvent H₂O. The reaction time is 72 hours. The yield is 44 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1cc(cnc1)C(=O)O)C
(2) InChI: InChI=1/C8H8N2O3/c1-5(11)10-7-2-6(8(12)13)3-9-4-7/h2-4H,1H3,(H,10,11)(H,12,13)
(3) InChIKey: KMRQIJRSLWWZAM-UHFFFAOYAU