Pyridin-3-ol
3-Hydroxypyridine
Grundinformationen
- CAS
109-00-2- Standard-SMILES
Oc1cccnc1- InChIKey
GRFNBEZIAWKNCO-UHFFFAOYSA-N- Summenformel
- C5H5NO
- Durchschnittliche Molmasse
- 95,1 g/mol
- Monoisotopische Masse
- 95,03711378
Überblick
3-pyridinol is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group.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.
Namen und Bezeichner
- Bevorzugter Name
- 3-Hydroxypyridine
- IUPAC
- pyridin-3-ol
- Lokaler Name
- Pyridin-3-ol
- Englischer Name
- 3-Hydroxypyridine
- Summenformel
- C5H5NO
- Molmasse
- 95.1
Namen und Synonyme
3-HYDROXYPYRIDINEpyridin-3-ol109-00-23-Pyridinol3-Pyridolbeta-Hydroxypyridinem-Hydroxypyridine4KBE4P5B6SNSC-18470DTXSID1051563CHEBI:87440RefChem:94397
Weitere Namen anzeigen
3-HP2(1H)-PYRIDONEpyridin-3(4H)-oneNSC 184702-PYRIDONB-PYRIDONE
DTXCID5030115203-637-43-Pyridone3-Oxopyridine3-Pyridyl alcohol3-hydroxy-pyridineMFCD00006378.beta.-Hydroxypyridine
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 33,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 7
- Formalladung
- 0
- Komplexität
- 56
Experimentelle und physikochemische Eigenschaften
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]
Physikochemische Eigenschaften
- Schmelzpunkt
- 125 · 125-128 °C (lit.)
- Siedepunkt
- 280 · 280-281 °C(lit.)
- Dichte
- 1.1418 · 1.1418 (rough estimate)
- Brechungsindex
- 1.5939 · 1.5939 (estimate)
- Flammpunkt
- 173 °C · 173°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- 33 g/l · 33g/l
- Aggregatzustand
- Crystalline Powder
- pka
- 4.79 · 4.79, 8.75(at 20℃)
- Farbe
- Beige to brown
- PH
- 6 · 6.0-6.5 (33g/l, H2O, 20℃)
- Wasserlöslichkeit
- 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 Datenbank
- 109 · 109-00-2(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Pyridinol(109-00-2)
- EPA chemische Informationen
- 3 · 3-Pyridinol (109-00-2)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Sicherheitsdaten
- F
- 8
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29333999
- RTECS-Nr.
- UV1144050
- risk_code
- 36/37/38-40
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-37/39-22
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological ClassificationNaturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Verwendung und Herstellung
General Manufacturing Information3-Pyridinol: ACTIVE
Anwendungen
Verwenden3-Hydroxypyridine (cas# 109-00-2) is a compound useful in organic synthesis.
Darstellung
synthetische3-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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
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.
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