Basic information
- Standard SMILES
Oc1cccnc1- InChIKey
GRFNBEZIAWKNCO-UHFFFAOYSA-N- Molecular formula
- C5H5NO
- Average molar mass
- 95.1 g/mol
- Monoisotopic mass
- 95.03711378
Overview
3-pyridinol is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.
Names & identifiers
- Preferred name
- 3-Hydroxypyridine
- IUPAC
- pyridin-3-ol
- English name
- 3-Hydroxypyridine
- Molecular formula
- C5H5NO
- Molecular weight
- 95.1
Names & synonyms
3-HYDROXYPYRIDINEpyridin-3-ol109-00-23-Pyridinol3-Pyridolbeta-Hydroxypyridinem-Hydroxypyridine4KBE4P5B6SNSC-18470DTXSID1051563CHEBI:87440RefChem:94397
Show more names
3-HP2(1H)-PYRIDONEpyridin-3(4H)-oneNSC 184702-PYRIDONB-PYRIDONE
DTXCID5030115203-637-43-Pyridone3-Oxopyridine3-Pyridyl alcohol3-hydroxy-pyridineMFCD00006378.beta.-Hydroxypyridine
Database identifiers
- CAS
109-00-2- PubChem CID
- 7971
- DTXSID
DTXSID1051563- ChEMBL
CHEMBL237847- ChEBI
CHEBI:87440- UNII
- 4KBE4P5B6S
- EC Number
- 203-637-4
- Nikkaji
- J1.202.743E、J94.858F
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 33.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 56
Experimental & physicochemical properties
Chemical Classes
Nitrogen Compounds -> Pyridines
Industrial compound
SpringerMaterials PropertiesChemical shift
LogP0.48
Vapor Pressure0.55 [mmHg]
Physical DescriptionLight tan powder; [Alfa Aesar MSDS]
Ionization Efficiency
Positive
2.76
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section117.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1051563]
Physicochemical properties
- Melting point
- 125 · 125-128 °C (lit.)
- Boiling point
- 280 · 280-281 °C(lit.)
- Density
- 1.1418 · 1.1418 (rough estimate)
- refractive index
- 1.5939 · 1.5939 (estimate)
- Flash point
- 173 °C · 173°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- 33 g/l · 33g/l
- form
- Crystalline Powder
- pka
- 4.79 · 4.79, 8.75(at 20℃)
- color
- Beige to brown
- PH
- 6 · 6.0-6.5 (33g/l, H2O, 20℃)
- Water Solubility
- 32.26 g/L · 32.26g/L(20 ºC)
- BRN
- 105699 · 105699
- InChI
- 1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
- InChIKey
- GRFNBEZIAWKNCO-UHFFFAOYSA-N
- SMILES
- Oc1cccnc1
- LogP
- 0.48 · 0.480
- CAS DataBase Reference
- 109 · 109-00-2(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 KBE4P5B6S · 4KBE4P5B6S
- NIST Chemistry Reference
- 3 · 3-Pyridinol(109-00-2)
- EPA Substance Registry System
- 3 · 3-Pyridinol (109-00-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-40
- Safety Statements
- 26 · 26-36-37/39-22
- WGK Germany
- 3 · 3
- RTECS
- 1144050 · UV1144050
- F
- 8 · 8
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HS Code
- 29333999 · 29333999
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 5.2% (3 of 58) of reports.
Warning
H315 (94.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3-Pyridinol
Status: Active Update: 16-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19717
3-Pyridinol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses anticonvulsant effects in acute intraperitoneal studies of mice; Causes altered sleep time and changes in motor activity in lethal-dose studies; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Hydroxypyridine.
Hazard Classes and CategoriesSkin Irrit. 2 (94.8%)
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Safety data
- F
- 8
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UV1144050
- hs_code
- 29333999
- risk_code
- 36/37/38-40
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-37/39-22
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationNaturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Uses & manufacturing
General Manufacturing Information3-Pyridinol: ACTIVE
Applications
Uses3-Hydroxypyridine (cas# 109-00-2) is a compound useful in organic synthesis.
Preparation methods
Preparation3-hydroxypyridine was prepared by reacting furfurylamine with H2O2 in the presence of HCl, followed by hydrolysis. The optimal conditions were found as fellows: molar ratio of furfurylamine: HCl : H2O2 = 1 : 5 : 1.1, and H2O2 added dropwisely at 0-5 °C, and then refluxed at 100-105 °C for 0.5 h.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 3-Hydroxypyridine is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.
Related reactions
506 records
Linked notes
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