Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Citiolone
N-ACETYL-DL-HOMOCYSTEINE THIOLACTONE · cdpc · CITIOLONE · West for walter · Citiolone USP/EP/BP · LABOTEST-BB LT00112293 · citicoline diphosphate choline · N-(2-Oxothiolan-3-yl)acetamide
식별자 및 물리적 특성
| CAS No. | 1195-16-0 |
|---|---|
| 분자식 | C6H9NO2S |
| 평균 분자량 | 159.21 g/mol |
| 단동위원소 질량 | 159.0353997 g/mol |
| SMILES | CC(=O)NC1CCSC1=O |
| InChIKey | NRFJZTXWLKPZAV-UHFFFAOYSA-N |
| PubChem CID | 14520 |
| ChEMBL | CHEMBL2104457 |
| ChEBI | CHEBI:94403 |
| EC No. | 214-793-8 |
| DTXSID | DTXSID0045888 |
화학 및 물리적 성질
| XLogP | -0.3 |
|---|---|
| 극성 표면적 | 71.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 169 |
| Collision Cross Section | 126.7 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]132.49 Ų [M+H]+ [CCS Type: TW149.02 Ų [M+K]+ [CCS Type: TW136.17 Ų [M+Na]+ [CCS Type: TW |
| 녹는점 | 109-111 °C |
| 밀도 | 1.202 (estimate) |
| 굴절률 | 1.5500 (estimate) |
| 저장 조건 | -20°C |
| 물리적 상태 | 결정성 분말 |
| 색상 | 흰색에서 황백색까지 |
| InChI | InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8) |
| InChIKey | NRFJZTXWLKPZAV-UHFFFAOYSA-N |
| SMILES | C1(NC(=O)C)CCSC1=O |
| EPA | Acetamide, N-(tetrahydro-2-oxo-3-thienyl)- (17896-21-8) |
화학적 성질
White to off-white crystalline powder
안전 및 규제
| GHS 분류 | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.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 | Chemical: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)- |
| 기타 안전 정보 | IMAP assessments - Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-: Environment tier I assessmentIMAP assessments - Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | AC8680000 |
| 독성 | mouse,LD50,intravenous,1200mg/kg (1200mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 72, 1958. |
| 관세 코드 | 29349990 |
| 위험 문구(R) | 25 |
| 위험 표시 | T |
| 안전 문구(S) | 22-24/25-45 |