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| CAS No.: | 104612-36-4 |
|---|---|
| Name: | 5-Bromo-2-hydroxynicotinic acid |
| Article Data: | 17 |
| Molecular Structure: | |
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|
|
| Formula: | C6H4BrNO3 |
| Molecular Weight: | 218.007 |
| Synonyms: | 2-Hydroxy-5-bromonicotinicacid;5-Bromo-2-hydroxy-3-pyridinecarboxylic acid;5-Bromo-2-hydroxynicotinicacid; |
| EINECS: | -0 |
| Density: | 2.015 g/cm3 |
| Melting Point: | 287 °C |
| Boiling Point: | 354.7 °C at 760 mmHg |
| Flash Point: | 168.3 °C |
| Appearance: | white to light yellow crystal |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 70.16000 |
| LogP: | 0.83560 |
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Specification
The IUPAC name of 5-Bromo-2-hydroxynicotinic acid is 5-bromo-2-oxo-1H-pyridine-3-carboxylic acid. With the CAS registry number 104612-36-4, it is also named as 3-Pyridinecarboxylic acid, 5-bromo-1,2-dihydro-2-oxo-. The product's categories are Blocks; Bromides; Carboxes; Pyridines; Pharmacetical; Carboxylic Acids; Pyridine; Carboxylic Acids. It is white to light yellow crystal which is used as intermediate of anti-hypertensive drugs and antiviral drugs.
The other characteristics of 5-Bromo-2-hydroxynicotinic acid can be summarized as: (1)ACD/LogP: -0.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.82; (4)ACD/LogD (pH 7.4): -4.19; (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)Index of Refraction: 1.653; (13)Molar Refractivity: 39.63 cm3; (14)Molar Volume: 108.1 cm3; (15)Polarizability: 15.71×10-24 cm3; (16)Surface Tension: 73.6 dyne/cm; (17)Enthalpy of Vaporization: 65.89 kJ/mol; (18)Vapour Pressure: 5.49E-06 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 4; (21)Exact Mass: 216.937456; (22)MonoIsotopic Mass: 216.937456; (23)Topological Polar Surface Area: 66.4; (24)Heavy Atom Count: 11; (25)Complexity: 280.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)\C1=C\C(\Br)=C/NC1=O
2. InChI:InChI=1/C6H4BrNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
3. InChIKey:GYXOTADLHQJPIP-UHFFFAOYAT
4. Std. InChI:InChI=1S/C6H4BrNO3/c7-3-1-4(6(10)11)5(9)8-2-3/h1-2H,(H,8,9)(H,10,11)
5. Std. InChIKey:GYXOTADLHQJPIP-UHFFFAOYSA-N