HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Methylpiperidin-4-ol
1-methylpiperidin-4-ol · 1-METHYL-4-PIPERIDINOL · 4-Piperidinol, 1-methyl- · 4-HYDROXY-1-METHYLPIPERIDINE · 4-HYDROXY-N-METHYLPIPERIDINE · N-METHYL-4-HYDROXY PIPERIDINE · H431 · NM4PPOL
Identifikatoren & physikalische Daten
| CAS No. | 106-52-5 |
|---|---|
| Summenformel | C6H13NO |
| Durchschnittliche Molmasse | 115,17 g/mol |
| Monoisotopische Masse | 115,09971404 g/mol |
| SMILES | CN1CCC(O)CC1 |
| InChIKey | BAUWRHPMUVYFOD-UHFFFAOYSA-N |
| PubChem CID | 66048 |
| ChEMBL | CHEMBL22332 |
| EC No. | 203-406-8 |
| DTXSID | DTXSID9059339 |
| Lokaler Name | 1-Methylpiperidin-4-ol |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 66,9 |
| Schmelzpunkt | 29-31 °C(lit.) |
| Siedepunkt | 200 °C(lit.) |
| Dichte | 0.98 g/mL at 20 °C(lit.) |
| Dampfdruck | 8.13-11Pa at 25℃ |
| Brechungsindex | n20/D 1.479 |
| Flammpunkt | 190 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Liquid After Melting |
| pKa (Säurekonstante) | 14.87±0.20(Predicted) |
| Farbe | Clear colorless to brown |
| Löslichkeit | MISCIBLE |
| BRN | 103024 |
| Henry-Konstante | 1.3×103 mol/(m3Pa) at 25℃, Du et al. (2017) |
| InChI | 1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3 |
| InChIKey | BAUWRHPMUVYFOD-UHFFFAOYSA-N |
| SMILES | CN1CCC(O)CC1 |
| LogP (Verteilungskoeffizient) | -0.14-0.756 at 25℃ |
| CAS Datenbank | 106-52-5(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Hydroxy-N-methylpiperidine(106-52-5) |
| EPA chemische Informationen | 4-Piperidinol, 1-methyl- (106-52-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 49.1% (52 of 106) of reports.DangerH315 (45.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 106 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 30-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/192491-Methyl-4-piperidinol: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (45.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29333999 |
| R-Sätze (R) | 37/38-41-36/37/38-34 |
| Gefahrensymbole | Xi,C |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-45-36/37/39-27 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Dam. 1Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Reactant for:• ;Optimization of Novobiocin scaffold to product antitumor agents1• ;Substitution about the rigidifying ring for histamine H4 receptor antagonist synthesis2Reactant for synthesis of:• ;CaMKII inhibitors3• ;VEGFR and FGFR kinase inhibitors4• ;Phosphoinositide-3-kinase inhibitors5• ;Protein lysine methyltransferase G9a inhibitors6