이소니코틴아마이드
이소니코틴아마이드 · 이소니코틴아미드 · 아이소나이아신아마이드 · 아이소니코틴아마이드 · PYRIDINE-4-CARBOXAMIDE · IsoniacinaMide · NSC 82353 · Isonicotimide
식별자 및 물리적 특성
| CAS No. | 1453-82-3 |
|---|---|
| 분자식 | C6H6N2O |
| 평균 분자량 | 122.12 g/mol |
| 단동위원소 질량 | 122.04801282 g/mol |
| SMILES | NC(=O)c1ccncc1 |
| InChIKey | VFQXVTODMYMSMJ-UHFFFAOYSA-N |
| PubChem CID | 15074 |
| ChEMBL | CHEMBL271717 |
| ChEBI | CHEBI:6031 |
| EC No. | 215-926-2 |
| DTXSID | DTXSID3020756 |
| 현지명 | 이소니코틴아마이드 |
화학 및 물리적 성질
| XLogP | -0.3 |
|---|---|
| 극성 표면적 | 56 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 108 |
| 증기압 | 0.00042 [mmHg] |
| Physical Description | White powder[Acros Organics MSDS] |
| Kovats Retention Index | 14082894 |
| 녹는점 | 155-157 °C(lit.) |
| 끓는 점 | 227.52°C (rough estimate) |
| 밀도 | 1.2236 (rough estimate) |
| 굴절률 | 1.5350 (estimate) |
| 저장 조건 | Store below +30°C. |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pK1: 3.61(+1) (20°C) |
| 색상 | 흰색에서 황백색까지 |
| 용해도 | 191.7g/L(37℃) |
| BRN | 2173 |
| 화장품 원료 기능 | 피부 컨디셔닝 |
| InChI | 1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) |
| InChIKey | VFQXVTODMYMSMJ-UHFFFAOYSA-N |
| SMILES | NC(=O)c1ccncc1 |
| LogP(분배 계수) | -0.28 |
| NIST | 4-Pyridinecarboxamide(1453-82-3) |
| EPA | Isonicotinamide (1453-82-3) |
화학적 성질
white crystalline powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 50 reports by companies from 6 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. |
|---|---|
| 규제 정보 | Status: Active Update: 22-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/222224-Pyridinecarboxamide: Does not have an individual approval but may be used under an appropriate group standard |
| 유해성 요약 | An irritant[Acros Organics MSDS] See Nicotinamide. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (98%) |
| 수질 위해 등급(WGK) | 3 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | NR9500000 |
| 관세 코드 | 29333999 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 참고 사항 | Irritant |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Isonicotinamide is an isomeric analogue of nicotinamide and a metabolite of isonicotinic thioamide. Isonicotinamide strongly inducde apoptosis in human acute myelomonocytic leukemia cells, HL-60.
제조 및 합성 방법
제조 방법
synthesis of isonicotinamide: In 6g tert-amyl alcohol, add 100mg ferric oxide, 100mg cobalt tetroxide and 100mg manganese dioxide (mass percentage in the mixture: 4.6%), 60mg 4-cyanopyridine (mass percentage in the mixture: 0.91%), 200uL Water (mass percentage in the mixture: 3.0%), mix well; react at 80°C for 24 hours, the conversion rate of 4-cyanopyridine is 99.0%, and the selectivity of the corresponding Isonicotinamide is 99.0%.