HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
N'-Methylnicotinamide
3-Pyridinecarboxamide, N-methyl- · Methylnicotinamide · N-Methylnicotinamide · N'-METHYLNICOTINAMIDE · METHYLNICOTINAMIDE, N- · N-Methylnicotinamide>Nicotinamide Impurity 7 · N-Methylnicotinamide,98% · Nicotinamide Impurity 121
Identifikatoren & physikalische Daten
| CAS No. | 114-33-0 |
|---|---|
| Summenformel | C7H8N2O |
| Durchschnittliche Molmasse | 136,15 g/mol |
| Monoisotopische Masse | 136,06366288 g/mol |
| SMILES | CNC(=O)c1cccnc1 |
| InChIKey | ZYVXHFWBYUDDBM-UHFFFAOYSA-N |
| PubChem CID | 64950 |
| ChEMBL | CHEMBL11978 |
| ChEBI | CHEBI:64399 |
| EC No. | 204-046-4 |
| DTXSID | DTXSID00870467 |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 42 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 125 |
| Kosmetika | Personal care product |
| SpringerMaterials Properties | Density |
| LogP (Verteilungskoeffizient) | 0.00 |
| Schmelzpunkt | 103.5 °C102-105 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 250.42°C (rough estimate) |
| Dichte | 1.1778 (rough estimate) |
| Brechungsindex | 1.5769 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 13.97±0.46(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10) |
| InChIKey | ZYVXHFWBYUDDBM-UHFFFAOYSA-N |
| SMILES | C1=NC=CC=C1C(NC)=O |
| CAS Datenbank | 114-33-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 3-Pyridinecarboxamide, N-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2933.39.9200 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
N-Methylnicotinamide is a metabolite of Nicotinamide (N407750), which is a water-soluble vitamin B, incorporated within nicotinamide cofactors such as NADH and NADPH. N-Methylnicotinamide is commonly found in the human urine and is used as a biomarker to study diseases such as liver cirrhosis and type 2 diabetes.