3-Pyridinol, 2-(1H-benzimidazol-2-yl)-
- Iupac Name：2-(1H-benzimidazol-2-yl)pyridin-3-ol
- CAS No.: 5004-83-1
- Molecular Weight：211.22
- Modify Date.: 2022-10-29 18:10
1. Names and Identifiers
- 1.1 Name
- 3-Pyridinol, 2-(1H-benzimidazol-2-yl)-
- 1.2 Synonyms
2-(1H-benzimidazol-2-yl)-3-Pyridinol 2-(1H-Benzimidazol-2-yl)pyridin-3-ol 2-(1H-benzo[d]imidazol-2-yl)pyridin-3-ol 2-(1H-benzoimidazol-2-yl)-pyridin-3-ol 2-(3'-hydroxy-2'-pyridyl)benzimidazole 3-pyridinol,2-(1h-benzo[d]imidazol-2-yl)- BDBM50180748 CHEMBL372398 CTK1G7527 DTXSID90469127 ZINC13679468
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- 1.3 CAS No.
- 5004-83-1
- 1.4 CID
- 135453186
- 1.5 Molecular Formula
- C12H9N3O (isomer)
- 1.6 Inchi
- InChI=1S/C12H9N3O/c16-10-6-3-7-13-11(10)12-14-8-4-1-2-5-9(8)15-12/h1-7,16H,(H,14,15)
- 1.7 InChIkey
- SRYNFTOUOFLELK-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C2C(=C1)NC(=N2)C3=C(C=CC=N3)O
- 1.9 Isomers Smiles
- C1=CC=C2C(=C1)NC(=N2)C3=C(C=CC=N3)O
2. Properties
- 2.1 PSA
- 61.01000
- 2.1 logP
- 0.53060
3. Synthesis Route
5004-83-1Total: 1 Synthesis Route
5. Computational chemical data
- Molecular Weight: 211.22g/mol
- Molecular Formula: C12H9N3O
- Compound Is Canonicalized: True
- XLogP3-AA: 1.8
- Exact Mass: 211.074561919
- Monoisotopic Mass: 211.074561919
- Complexity: 248
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 61.8
- Heavy Atom Count: 16
- 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: AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHgAQCAAACAzBlwQ91rbJkgCgATZnZASCgC2xcqAJ2SA/fJiKbuLSmZOUcAhu0BPY2CcwAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==
7. Realated Product Infomation
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