3-Hydroxypyridine - ≥98% , CAS No.109-00-2

CAS: 109-00-2 Cat. No.: H106342 Molecular Weight: 95.1 Beilstein Registry Number: 105699 EC Number: 203-637-4

GRADE & PURITY ≥98%

Synonyms

NSC18470 | NSC-18470 | MFCD00006378 | F1995-0197 | STR00285 | 3-oxypyridine | NSC 18470 | Pyridine-3-ol | SB52272 | SR-1C8 | 3-Pyridinol | 3-HYDROXYPYRIDINE | 3-hydroxy-pyridine | BP-12457 | 3-Pyridyl alcohol | BCP26364 | EN300-20091 | .beta.-Hydroxypyrid

Storage

Protected from light,Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

NSC18470 | NSC-18470 | MFCD00006378 | F1995-0197 | STR00285 | 3-oxypyridine | NSC 18470 | Pyridine-3-ol | SB52272 | SR-1C8 | 3-Pyridinol | 3-HYDROXYPYRIDINE | 3-hydroxy-pyridine | BP-12457 | 3-Pyridyl alcohol | BCP26364 | EN300-20091 | .beta.-Hydroxypyrid

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)O
• IUPAC Name: pyridin-3-ol
• InChIKey: GRFNBEZIAWKNCO-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
• Isomeric SMILES: C1=CC(=CN=C1)O
• WGK Germany: 3
• RTECS: UU7701400
• Molecular Weight: 95.1
• Beilstein: 105699
• Reaxy-Rn: 105699
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=105699&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydroxypyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydroxypyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxypyridines
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydroxypyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxypyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a hydroxyl group.
• External Descriptors: a small molecule

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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MRC5 (9203 Activities)

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T98G (1524 Activities)

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U-87 MG (3946 Activities)

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MIA PaCa-2 (5949 Activities)

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U-118-MG (352 Activities)

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Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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Staphylococcus aureus (210822 Activities)

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norA Quinolone resistance protein norA (2171 Activities)

Discover Target: norA

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water; Degree of Solubility in water: 33 g/l 20 °C
• Sensitivity: Light sensitive
• Flash Point(°F): 343°F
• Flash Point(°C): 173°C
• Boil Point(°C): 180°C/22 mmHg
• Melt Point(°C): 123-130°C
• Molecular Weight: 95.100 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 95.0371 Da
• Monoisotopic Mass: 95.0371 Da
• Topological Polar Surface Area: 33.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 56.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Ren Dezhang, Jiang Xuelei, Zhang Nahui, Duo Jia, Norinaga Koyo, Huo Zhibao.  (2021)  Facile pyridinization of bio-based furfural into 3-hydroxypyridines over Raney Fe catalyst.  Biomass Conversion and Biorefinery,  13  (9): (8115-8121).  [PMID:] [10.1007/s13399-021-01802-5]

2. Zhao Shuxue, Hu Chunhui, Guo Lizhong, Li Kuiran, Yu Hao.  (2019)  Isolation of a 3-hydroxypyridine degrading bacterium, Agrobacterium sp. DW-1, and its proposed degradation pathway.  AMB Express,  9  (1): (1-9).  [PMID:31102032] [10.1186/s13568-019-0782-9]

3. Botian Li, Da Xiao, Dongsheng Deng, Haimu Ye, Qiong Zhou, Liming Tang.  (2018)  A metal–organic gel based on Fe(III) and bi-pyridine ligand for template synthesis of core/shell composite polymer nanowires.  Soft Matter,  14  (43): (8764-8770).  [PMID:30328881] [10.1039/C8SM01755G]

4. Peng Zhang, Liying An, Chunqiu Zhao, Qiang Chang, Fei Wang, Chenghua Zhang, Yulei Zhu, Yong Yang, Yongwang Li.  (2024)  “Honeycomb catalytic strategy” for carbonylation reaction based on the structural evolution of cobalt species.  Catalysis Science & Technology,      [PMID:] [10.1039/D4CY00127C]

5. Xiao Zhu, Shuhui Liu, Ruhui Shang, Xin Chen, Yingjie Xu, Yujun Guo, Baoping Ling.  (2024)  Understanding on the structure of novel hydroxypyridine anion-based ionic liquids and their effect on CO2 absorption behavior.  Journal of Environmental Chemical Engineering,      [PMID:] [10.1016/j.jece.2024.113552]