Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
N'-Methylnicotinamide
3-Pyridinecarboxamide, N-methyl- · Methylnicotinamide · N-Methylnicotinamide · N'-METHYLNICOTINAMIDE · METHYLNICOTINAMIDE, N- · N-Methylnicotinamide>Nicotinamide Impurity 7 · N-Methylnicotinamide,98% · Nicotinamide Impurity 121
식별자 및 물리적 특성
| CAS No. | 114-33-0 |
|---|---|
| 분자식 | C7H8N2O |
| 평균 분자량 | 136.15 g/mol |
| 단동위원소 질량 | 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 |
화학 및 물리적 성질
| XLogP | 0 |
|---|---|
| 극성 표면적 | 42 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 125 |
| 화장품 | Personal care product |
| SpringerMaterials Properties | Density |
| LogP(분배 계수) | 0.00 |
| 녹는점 | 103.5 °C102-105 °C(lit.) |
| Physical Description | Solid |
| 끓는 점 | 250.42°C (rough estimate) |
| 밀도 | 1.1778 (rough estimate) |
| 굴절률 | 1.5769 (estimate) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 13.97±0.46(Predicted) |
| 색상 | 흰색에서 황백색까지 |
| 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 |
화학적 성질
white to light yellow-beige crystalline powder
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 2933.39.9200 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
용도
용도
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.