5-bromo-3-hydroxypicolinic acid
- Iupac Name：5-bromo-3-hydroxypyridine-2-carboxylic acid
- CAS No.: 1160994-90-0
- Molecular Weight：218.006
- Modify Date.: 2022-11-23 20:43
1. Names and Identifiers
- 1.1 Name
- 5-bromo-3-hydroxypicolinic acid
- 1.2 Synonyms
2-Pyridinecarboxylic acid, 5-bromo-3-hydroxy- 5-Bromo-3-hydroxy-2-pyridinecarboxylic acid
- 1.3 CAS No.
- 1160994-90-0
- 1.4 CID
- 46315212
- 1.5 Molecular Formula
- C6H4BrNO3 (isomer)
- 1.6 Inchi
- InChI=1S/C6H4BrNO3/c7-3-1-4(9)5(6(10)11)8-2-3/h1-2,9H,(H,10,11)
- 1.7 InChIkey
- KNYSNNRQXSFAGE-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=C(C=NC(=C1O)C(=O)O)Br
- 1.9 Isomers Smiles
- C1=C(C=NC(=C1O)C(=O)O)Br
2. Properties
- 2.1 Density
- 1.985±0.06 g/cm3(Predicted)
- 2.1 Boiling point
- 446.4±45.0 °C(Predicted)
- 2.1 Refractive index
- 1.666
- 2.1 Flash Point
- 223.8±28.7 °C
- 2.1 PSA
- 70.42000
- 2.1 logP
- 1.24790
- 2.1 pKa
- 2.51±0.25(Predicted)
3. Computational chemical data
- Molecular Weight: 218.006g/mol
- Molecular Formula: C6H4BrNO3
- Compound Is Canonicalized: True
- XLogP3-AA: 1.6
- Exact Mass: 216.93746
- Monoisotopic Mass: 216.93746
- Complexity: 164
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 70.4
- 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: AAADcYBiMAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgBACAABqAzBlgQ8jpIIEgCoATT3TASCgCA3YCQA2CGvTPgKJ/bSlbOEcUhl4BHY2xe4SAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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