2,6-Diiodo-3-hydroxypyridine
- Iupac Name：2,6-diiodopyridin-3-ol
- CAS No.: 14764-90-0
- Molecular Weight：346.894
- Modify Date.: 2022-11-03 12:54
1. Names and Identifiers
- 1.1 Name
- 2,6-Diiodo-3-hydroxypyridine
- 1.2 Synonyms
2,6-Diiodo-3-hydroxypyridine 2,6-Diiodo-3-pyridinol 3-Hydroxy-2,6-diiodopyridine 3-Pyridinol, 2,6-diiodo-
- 1.3 CAS No.
- 14764-90-0
- 1.4 CID
- 2784731
- 1.5 Molecular Formula
- C5H3I2NO (isomer)
- 1.6 Inchi
- InChI=1S/C5H3I2NO/c6-4-2-1-3(9)5(7)8-4/h1-2,9H
- 1.7 InChIkey
- ZDOQSPXMJKWUIV-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC(=NC(=C1O)I)I
- 1.9 Isomers Smiles
- C1=CC(=NC(=C1O)I)I
2. Properties
- 2.1 Density
- 2.769±0.06 g/cm3(Predicted)
- 2.1 Boiling point
- 391.4±42.0 °C(Predicted)
- 2.1 PSA
- 33.12000
- 2.1 logP
- 1.99640
- 2.1 pKa
- 4.32±0.10(Predicted)
3. Synthesis Route
14764-90-0Total: 7 Synthesis Route
5. Computational chemical data
- Molecular Weight: 346.894g/mol
- Molecular Formula: C5H3I2NO
- Compound Is Canonicalized: True
- XLogP3-AA: 1.9
- Exact Mass: 346.83041
- Monoisotopic Mass: 346.83041
- Complexity: 101
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 33.1
- Heavy Atom Count: 9
- 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: AAADcQBiIAAAAwAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAgCAAACASDkgAwhpIIEgCgACBiRASCgCAhYiAImCA3bJgKJuLSkJOEcAhkwBHY2AYwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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