5-BroMo-6-hydroxypicolinic acid
- Iupac Name:5-bromo-6-oxo-1H-pyridine-2-carboxylic acid
- CAS No.: 1214385-51-9
- Molecular Weight:218.00486
- Modify Date.: 2022-11-23 15:34
- Introduction:
Bromine (115 g, 720 mmol) was added drop-wise to a suspension of 6-oxo-1, 6-dihydropyridine-2-carboxylic acid (25 g, 180 mmol) in acetic acid (400 mL). The reaction mixture was heated to 80° C. for 16 hours, whereupon it was concentrated to dryness under reduced pressure. The residue was triturated with tert-butyl methyl ether (200 mL) and filtered; the filter cake was washed with tert-butyl methyl ether (3×100 mL) to provide the product as a gray solid. Yield: 39.0 g, 179 mmol, 99percent.
View more+
1. Names and Identifiers
- 1.1 Name
- 5-BroMo-6-hydroxypicolinic acid
- 1.2 Synonyms
2-Pyridinecarboxylic acid, 5-bromo-1,6-dihydro-6-oxo- 5-bromo-6-hydroxypyridine-2-carboxylic acid 5-bromo-6-oxo-1,6-dihydropyridine-2-carboxylic acid
- 1.3 CAS No.
- 1214385-51-9
- 1.4 CID
- 66570682
- 1.5 Molecular Formula
- C6H4BrNO3 (isomer)
- 1.6 Inchi
- InChI=1S/C6H4BrNO3/c7-3-1-2-4(6(10)11)8-5(3)9/h1-2H,(H,8,9)(H,10,11)
- 1.7 InChIkey
- YVVISLCKIQNUDL-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=C(C(=O)NC(=C1)C(=O)O)Br
- 1.9 Isomers Smiles
- C1=C(C(=O)NC(=C1)C(=O)O)Br
2. Properties
- 2.1 Density
- 2.0±0.1 g/cm3 (Predicted)
- 2.1 Boiling point
- 437.6±45.0 °C at 760 mmHg (Predicted)
- 2.1 Refractive index
- 1.666 (Predicted)
- 2.1 Flash Point
- 218.5±28.7 °C (Predicted)
- 2.1 PSA
- 70.42000
- 2.1 logP
- 0.31 (Predicted)
- 2.1 Appearance
- White solid
3. Computational chemical data
- Molecular Weight: 218.00486g/mol
- Molecular Formula: C6H4BrNO3
- Compound Is Canonicalized: True
- XLogP3-AA: 0.8
- Exact Mass: 216.93746
- Monoisotopic Mass: 216.93746
- Complexity: 280
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 66.4
- Heavy Atom Count: 11
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBiMAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgBQCAABiAiBgAAACALAAgCIACXSWACAAAAAAgAACACAAEAqBAAAACAAEAAABACQkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
4. Recommended Suppliers
-
- Products:3-Fluoro-isonicotinic acid,Osmium tetroxide,Mafenide Hcl,3-Bromopentane,2-Phenylacetoacetonitrile,OSMIUM
- Tel:86-755-33239182
-
-
5. Realated Product Infomation