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| CAS No.: | 92823-43-3 |
|---|---|
| Name: | 6-Mercaptonicotinic acid |
| Molecular Structure: | |
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| Formula: | C6H5NO2S |
| Molecular Weight: | 155.177 |
| Synonyms: | 6-thioxo-1,6-dihydropyridine-3-carboxylic acid;3-pyridinecarboxylic acid, 1,6-dihydro-6-thioxo-;6-Thioxo-1,6-dihydropyridine-3-carboxylic acid;1,6-dihydro-6-thioxonicotinic acid;6-Mercaptopyridine-3-carboxylic acid; |
| EINECS: | 241-599-0 |
| Density: | 1.49 g/cm3 |
| Melting Point: | 260-262 °C (dec.)(lit.) |
| Boiling Point: | 259.9 °C at 760 mmHg |
| Flash Point: | 111 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26 |
| PSA: | 80.57000 |
| LogP: | 5.11140 |
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Specification
The 3-Pyridinecarboxylicacid, 6-mercapto-, with the CAS registry number 92823-43-3 and EINECS registry number 241-599-0, has the systematic name of 6-thioxo-1,6-dihydropyridine-3-carboxylic acid. It belongs to the product category of Heterocyclic Compounds. And the molecular formula of the chemical is C6H5NO2S.
The characteristics of 3-Pyridinecarboxylicacid, 6-mercapto- are as followings: (1)ACD/LogP: 0.10; (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: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 61.63 Å2; (11)Index of Refraction: 1.694; (12)Molar Refractivity: 39.78 cm3; (13)Molar Volume: 103.6 cm3; (14)Polarizability: 15.77×10-24cm3; (15)Surface Tension: 79.3 dyne/cm; (16)Density: 1.49 g/cm3; (17)Flash Point: 111 °C; (18)Enthalpy of Vaporization: 54.78 kJ/mol; (19)Boiling Point: 259.9 °C at 760 mmHg; (20)Vapour Pressure: 0.00377 mmHg at 25°C.
Preparation of 3-Pyridinecarboxylicacid, 6-mercapto-: This chemical can be prepared by 6,6'-disulfanediyl-bis-nicotinic acid. The reaction will need reagent titanium(III) chloride and sodium citrate, menstruum acetic acid, ethanol and H2O, and pH 4.5 to 6.O. And the yield is about 30%.
Uses of 3-Pyridinecarboxylicacid, 6-mercapto-: It can react with 4-fluoro-aniline to produce N-(4-fluoro-phenyl)-6-mercapto-nicotinamide. This reaction will need reagent EEDQ, and the menstruum dimethylformamide. The reaction temperature is 20°C, and the yield is about 90%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)/C1=C/NC(=S)/C=C1
(2)InChI: InChI=1/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)
(3)InChIKey: JWWGTYCXARQFOT-UHFFFAOYAR