Isonicotinamide

The IUPAC name of Isonicotinic acid amide is pyridine-4-carboxamide. With the CAS registry number 1453-82-3, it is also named as gamma-Pyridinecarboxamide. The product's category is Pyridine. It is white crystalline powder based on the nicotinamide structure, but in which the amide is in the 4-position and not the 3-position. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.29; (4)ACD/LogD (pH 7.4): -0.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.61; (8)ACD/KOC (pH 7.4): 16.74; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 33.27 cm³; (14)Molar Volume: 101.3 cm³; (15)Polarizability: 13.19×10^-24 cm³; (16)Surface Tension: 54.8 dyne/cm; (17)Enthalpy of Vaporization: 57.74 kJ/mol; (18)Vapour Pressure: 0.000128 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 2; (21)Exact Mass: 122.048013; (22)MonoIsotopic Mass: 122.048013; (23)Topological Polar Surface Area: 56; (24)Heavy Atom Count: 9; (25)Complexity: 108.

Preparation of Isonicotinic acid amide: It can be obtained by isonicotinonitrile. This reaction needs reagents NaY zeolite and H₂O by heating. The reaction time is 24 hours. The yield is 87%.

Uses of Isonicotinic acid amide: It is used as pharmaceutical intermediate. It also can react with 2,2,6-trimethyl-[1,3]dioxin-4-one to get N-acetoacetylisonicotinamide. This reaction needs solvent xylene by heating. The reaction time is 30 min. The yield is 30%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(N)c1ccncc1
2. InChI:InChI=1/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) 
3. InChIKey:VFQXVTODMYMSMJ-UHFFFAOYAE