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| CAS No.: | 1986-81-8 |
|---|---|
| Name: | Nicotinamide-N-oxide |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C6H6N2O2 |
| Molecular Weight: | 138.126 |
| Synonyms: | Nicotinamide,1-oxide (6CI,7CI,8CI);NSC 168416;NSC 30531;Niacinamide N-oxide;NicotinamideN-oxide;Pyridine-3-carboxamide 1-oxide; |
| EINECS: | 217-859-4 |
| Density: | 1.34 g/cm3 |
| Melting Point: | 289-293 °C (dec.) |
| Boiling Point: | 514.7 °C at 760 mmHg |
| Flash Point: | 265.1 °C |
| Appearance: | White powder. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 68.55000 |
| LogP: | 0.91430 |
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Specification
This chemical is called Nicotinamide-N-oxide, and it can also be named as 3-Pyridinecarboxamide, 1-oxide. With the molecular formula of C6H6N2O2, its molecular weight is 138.12. The CAS registry number of this chemical is 1986-81-8, and its product categories are Amide; Biochemicals and Reagents; NAD and Analogs; Nucleosides, Nucleotides, Oligonucleotides. Additionally, this chemical is white to slightly yellow fluffy needle crystals.
Other characteristics of the Nicotinamide-N-oxide can be summarised as followings: (1)ACD/LogP: -2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.68; (4)ACD/LogD (pH 7.4): -2.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.42 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 35.21 cm3; (15)Molar Volume: 102.5 cm3; (16)Polarizability: 13.96×10-24cm3; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 1.34 g/cm3; (19)Flash Point: 265.1 °C; (20)Enthalpy of Vaporization: 78.64 kJ/mol; (21)Boiling Point: 514.7 °C at 760 mmHg; (22)Vapour Pressure: 1.05E-10 mmHg at 25°C.
Production method of this chemical: The Nicotinamide-N-oxide could be obtained by the reactant of nicotinamide. This reaction needs the reagents of urea-hydrogen peroxide adduct, phthalic anhydride, and the solvent of CH2Cl2. The yield is 80 %. In addition, this reaction should be taken for 3 hours at the ambient temperature.
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Uses of this chemical: The 2-chloro-nicotinonitrile could be obtained by the reactant of Nicotinamide-N-oxide. This reaction needs the reagent of phosphoryl chloride. The yield is 59 %. This reaction should be taken for 3.5 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][n+]1cccc(C(=O)N)c1
2.InChI: InChI=1/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
3.InChIKey: USSFUVKEHXDAPM-UHFFFAOYAT