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CAS No.: | 874-24-8 |
---|---|
Name: | 3-Hydroxypicolinic acid |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C6H5NO3 |
Molecular Weight: | 139.111 |
Synonyms: | Picolinicacid, 3-hydroxy- (6CI,7CI,8CI);2-Carboxy-3-hydroxypyridine;3-Hydroxy-2-carboxypyridine;3-Hydroxy-2-pyridinecarboxylic acid; |
EINECS: | 212-859-0 |
Density: | 1.485 g/cm3 |
Melting Point: | 208-212 °C |
Boiling Point: | 451.1 °C at 760 mmHg |
Flash Point: | 226.6 °C |
Solubility: | Soluble in water (0.25g in 10ml). |
Appearance: | Light yellow needles |
Hazard Symbols: | Xi, Xn |
Risk Codes: | 36/37/38-20/22 |
Safety: | 26-28-36/37/39-36 |
PSA: | 70.42000 |
LogP: | 0.48540 |
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The IUPAC name of 3-Hydroxypicolinic acid is 3-hydroxypyridine-2-carboxylic acid. With the CAS registry number 874-24-8, it is also named as 2-Pyridinecarboxylic acid, 3-hydroxy-. The product's categories are Pyridine;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Pyridine Series; Organic Acids; Pyridines; Analytical Chemistry; Mass Spectrometry; Matrix Materials (MALDI-TOF-MS). It is light yellow needles which is stable under normal temperature and pressure. 3-Hydroxypicolinic acid is a picolinic acid derivative and is a member of the pyridine family. 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: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.11; (4)ACD/LogD (pH 7.4): -2.42; (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: 2; (12)Index of Refraction: 1.626; (13)Molar Refractivity: 33.15 cm3; (14)Molar Volume: 93.6 cm3; (15)Polarizability: 13.14×10-24 cm3; (16)Surface Tension: 78.3 dyne/cm; (17)Enthalpy of Vaporization: 74.83 kJ/mol; (18)Vapour Pressure: 6.34E-09 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 4; (21)Exact Mass: 139.026943; (22)MonoIsotopic Mass: 139.026943; (23)Topological Polar Surface Area: 70.4; (24)Heavy Atom Count: 10; (25)Complexity: 137.
Uses of 3-Hydroxypicolinic acid: It is used as intermediate of pharmaceutical and fine chemical. It is also used as a matrix for nucleotides in MALDI mass spectrometry analyses. Besides, it can react with diazomethane to get 3-hydroxy-pyridine-2-carboxylic acid methyl ester. This reaction needs reagent BF3-Aetherat and solvent dimethylformamide, diethyl ether. The yield is 31%.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:c1cc(c(nc1)C(=O)O)O
2. InChI:InChI=1/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)
3. InChIKey:BRARRAHGNDUELT-UHFFFAOYAC