Grundinformationen
- Standard-SMILES
Cc1ccc(O)cn1- InChIKey
DHLUJPLHLZJUBW-UHFFFAOYSA-N- Summenformel
- C6H7NO
- Durchschnittliche Molmasse
- 109,13 g/mol
- Monoisotopische Masse
- 109,05276385
Namen und Bezeichner
- Bevorzugter Name
- 2-Methyl-5-hydroxypyridine
- IUPAC
- 6-methylpyridin-3-ol
- Lokaler Name
- 6-Methylpyridin-3-ol
- Englischer Name
- 3-Hydroxy-6-methylpyridine
- Summenformel
- C6H7NO
- Molmasse
- 109.13
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
1121-78-4- PubChem CID
- 14275
- DTXSID
DTXSID4051580- ChEMBL
CHEMBL134979- UNII
- UKE16JP1JR
- EC Number
- 214-337-8
- Nikkaji
- J121J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 33,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 74
Experimentelle und physikochemische Eigenschaften
Collision Cross Section
119.4 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4051580];118.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4051580];120.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4051580]
Physikochemische Eigenschaften
- Schmelzpunkt
- 168 · 168-170 °C(lit.)
- Siedepunkt
- 204.59 °C · 204.59°C (rough estimate)
- Dichte
- 1.1143 · 1.1143 (rough estimate)
- Brechungsindex
- 1.504 · 1.5040 (estimate)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Löslichkeit
- dichloromethane: soluble
- pka
- 9.49 · 9.49±0.10(Predicted)
- Aggregatzustand
- Crystalline Powder
- Farbe
- Beige to light tan
- BRN
- 107077 · 107077
- InChI
- InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3
- InChIKey
- DHLUJPLHLZJUBW-UHFFFAOYSA-N
- SMILES
- C1=NC(C)=CC=C1O
- LogP
- 0.418 · 0.418 (est)
- CAS Datenbank
- 1121 · 1121-78-4(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Pyridinol, 6-methyl-(1121-78-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (88.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29333990
- RTECS-Nr.
- UU7714900
- risk_code
- 22-37/38-41-40-36/37/38
- Toxizität
- mouse,LD50,intraperitoneal,846mg/kg (846mg/kg),Toxicon. Vol. 23, Pg. 815, 1985.
- hazard_code
- Xn,Xi
- safety_code
- 26-39-24/25-36-22
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden5-Hydroxy-2-methylpyridine was used as starting reagent for the synthesis of 5-[(4-methoxybenzyl)oxy]-2-pyridinecarbaldehyde. It was used in synthesis of [HNC6H6OH]2[Cu(NC5H5)4(NbOF5)2].It was used as ligand of a platinum complex which showed protein kinase inhibitory action at nanomolar levels. It forms a chiral pyridinium ionic liquid on reaction with L-menthol chloromethyl ether.
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