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6-Bromo-3-hydroxypicolinicacid structure

6-Bromo-3-hydroxypicolinicacid

 
1. Names and Identifiers
1.1 Name
6-Bromo-3-hydroxypicolinicacid
1.2 Synonyms
2-Pyridinecarboxylic acid, 6-bromo-3-hydroxy-; 6-bromo-3-hydroxypicolinic acid; 6-Bromo-3-hydroxypicolinicacid;
1.3 CAS No.
321596-58-1
1.4 CID
22175116
1.5 Molecular Formula
C6H4BrNO3
1.6 Inchi
InChI=1S/C6H4BrNO3/c7-4-2-1-3(9)5(8-4)6(10)11/h1-2,9H,(H,10,11)
1.7 InChkey
FSFPFQLFCVKWTG-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=NC(=C1O)C(=O)O)Br
1.9 Isomers Smiles
C1=CC(=NC(=C1O)C(=O)O)Br
2. Properties
2.1 Appearance
Not Available
2.2 pKa
2.32±0.25(Predicted)
3. Synthesis Route
321596-58-1Total: 1 Synthesis Route
 
874-24-8
874-24-8 116 Suppliers
 
321596-58-1
321596-58-1 5 Suppliers
4. Precursor and Product
precursor:
5. Computed Properties
  • Molecular Weight:218.00486g/mol
  • Molecular Formula:C6H4BrNO3
  • Compound Is Canonicalized:True
  • Exact Mass:1.9
  • XLogP3-AA: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:AAADcYBiMAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgBACAABOAyBlgAwjpIIEgCoASTyTASCgCAnYiQImCG3bPgKJ/bSlLOEcUhl4BHY2xe4SAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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7. Realated Product Infomation
 
 
 
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