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| CAS No.: | 74470-23-8 |
|---|---|
| Name: | 2-(METHYLTHIO)NICOTINIC ACID |
| Article Data: | 5 |
| Molecular Structure: | |
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|
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| Formula: | C7H7NO2S |
| Molecular Weight: | 169.204 |
| Synonyms: | 2-(Methylsulfanyl)nicotinicacid;2-(Methylthio)-3-pyridinecarboxylic acid;2-(Methylthio)nicotinic acid;2-(methylsulfanyl)pyridine-3-carboxylic acid;3-pyridinecarboxylic acid, 2-(methylthio)-; |
| EINECS: | -0 |
| Density: | 1.36 g/cm3 |
| Melting Point: | 214-218 °C |
| Boiling Point: | 329.6 °C at 760 mmHg |
| Flash Point: | 153.2 °C |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 36-26 |
| PSA: | 75.49000 |
| LogP: | 1.50170 |
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Specification
The 3-Pyridinecarboxylicacid, 2-(methylthio)-, with the CAS registry number 74470-23-8, has the systematic name of 2-(methylsulfanyl)pyridine-3-carboxylic acid. It is a kind of white to off-white powder, and belongs to the product category of Heterocyclic Compounds. And the molecular formula of the chemical is C7H7NO2S.
The characteristics of 3-Pyridinecarboxylicacid, 2-(methylthio)- are as followings: (1)ACD/LogP: 1.33; (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: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 64.49 Å2; (11)Index of Refraction: 1.617; (12)Molar Refractivity: 43.46 cm3; (13)Molar Volume: 124.1 cm3; (14)Polarizability: 17.23×10-24cm3; (15)Surface Tension: 64.6 dyne/cm; (16)Density: 1.36 g/cm3; (17)Flash Point: 153.2 °C; (18)Enthalpy of Vaporization: 60.39 kJ/mol; (19)Boiling Point: 329.6 °C at 760 mmHg; (20)Vapour Pressure: 7.04E-05 mmHg at 25°C.
Preparation of 3-Pyridinecarboxylicacid, 2-(methylthio)-: This chemical can be prepared by iodomethane and 1,2-dihydro-2-thioxo-3-pyridinecarboxylic acid. The reaction will need reagent potassium hydroxide, and the menstruum dimethylsulfoxide and H2O. The reaction time is 0.5 hours with temperature of 30°C, and the yield is about 85%.
Uses of 3-Pyridinecarboxylicacid, 2-(methylthio)-: It can react with 2-amino-benzoic acid to produce 2-(2-methylsulfanyl-pyridin-3-yl)-benzo[d][1,3]oxazin-4-one. This reaction will need reagent phosphoryl chloride. The reaction time is 5 hours with heating, and the yield is about 20%.
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: Wear suitable protective clothing, and 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)c1cccnc1SC
(2)InChI: InChI=1/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)
(3)InChIKey: COPSJQVPEUUOKY-UHFFFAOYAF