4-Hydroxypicolinic Acid HydrobroMide
- Iupac Name：4-oxo-1H-pyridine-2-carboxylic acid;hydrobromide
- CAS No.: 125545-96-2
- Molecular Weight：220.022
- Modify Date.: 2022-11-03 17:59
1. Names and Identifiers
- 1.1 Name
- 4-Hydroxypicolinic Acid HydrobroMide
- 1.2 Synonyms
4-hydroxy-2-pyridinecarboxylic acid hydrobromide 6183AJ AK209199 AKOS027256734 c6h5no3.hbr DB-062383 SCHEMBL9518799 SY011044 TC-307705 VPWZSFKFYCXGNB-UHFFFAOYSA-N
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- 1.3 CAS No.
- 125545-96-2
- 1.4 CID
- 67866888
- 1.5 Molecular Formula
- C6H6BrNO3 (isomer)
- 1.6 Inchi
- InChI=1S/C6H5NO3.BrH/c8-4-1-2-7-5(3-4)6(9)10;/h1-3H,(H,7,8)(H,9,10);1H
- 1.7 InChIkey
- VPWZSFKFYCXGNB-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CNC(=CC1=O)C(=O)O.Br
- 1.9 Isomers Smiles
- C1=CNC(=CC1=O)C(=O)O.Br
2. Properties
- 2.1 PSA
- 70.16000
- 2.1 logP
- 1.03120
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Computational chemical data
- Molecular Weight: 220.022g/mol
- Molecular Formula: C6H6BrNO3
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 218.95311
- Monoisotopic Mass: 218.95311
- Complexity: 239
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- 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: 2
- CACTVS Substructure Key Fingerprint: AAADcYBiMAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAACAzBgAQACALAAgCIAKTWSAAAAAAgAgAICICIAEgCBAAAACAAEAAAAAAYEcIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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6. Realated Product Infomation
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