Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
바르비탈
바르비탈 · 바비탈 · VERONAL · Deba · BARBITONE · Barbitone acid · 5,5-DIETHYLBARBITURIC ACID · DIETHYLBARBITURIC ACID
식별자 및 물리적 특성
| CAS No. | 57-44-3 |
|---|---|
| 분자식 | C8H12N2O3 |
| 평균 분자량 | 184.19 g/mol |
| 단동위원소 질량 | 184.08479224 g/mol |
| SMILES | CCC1(CC)C(=O)NC(=O)NC1=O |
| InChIKey | FTOAOBMCPZCFFF-UHFFFAOYSA-N |
| PubChem CID | 2294 |
| ChEMBL | CHEMBL444 |
| ChEBI | CHEBI:31252 |
| EC No. | 200-331-2 |
| DTXSID | DTXSID5022643 |
| 현지명 | 바르비탈 |
화학 및 물리적 성질
| XLogP | 0.6 |
|---|---|
| 극성 표면적 | 75.3 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 247 |
| 의약품 | DEA NFLIS-Drug Category -> Depressants and TranquilizersDEA Schedule IV Controlled Substance -> DepressantsPharmaceuticals -> BarbituratesPharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds |
| SpringerMaterials Properties | Crystal structure |
| LogP(분배 계수) | 0.71 |
| Animal Drugs | Pharmaceuticals -> Animal Drugs -> Approved in Taiwan |
| Dissociation Constants | 8.14 (at 15 °C) |
| Collision Cross Section | 145.28 Ų [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 녹는점 | 188-192°C |
| 끓는 점 | 318.14°C (rough estimate) |
| 밀도 | 1.2200 |
| 굴절률 | 1.4200 (estimate) |
| 인화점 | 11 °C |
| 저장 조건 | 2-8°C |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 7.43(at 25℃) |
| 색상 | H2O의 희미한 쓴 결정다형성삼각 결정, 단사정 프리즘, 단사정 바늘 및 삼사정 결정 |
| 용해도 | 7.149g/L(25 ºC) |
| Merck | 13,965 |
| 주요 응용 | 법의학 및 독성학의약품(소분자)수의사 |
| InChI | 1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13) |
| InChIKey | FTOAOBMCPZCFFF-UHFFFAOYSA-N |
| SMILES | CCC1(CC)C(=O)NC(=O)NC1=O |
| EPA | 5,5-Diethylbarbituric acid (57-44-3) |
화학적 성질
White crystals or powder; bitter taste; odorless. Stable in air. Soluble in hot water, alcohol, ether, acetone, and ethyl acetate.
안전 및 규제
| GHS 분류 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, 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. |
|---|---|
| 규제 정보 | DEA schedule IV controlled substanceStatus: Active Update: 26-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17765Barbitone: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | IMAP assessments - 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-diethyl-: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | CQ3500000 |
| 운송 번호(UN) | UN 1230 3/PG 2 |
| 독성 | LDLo orl-cat: 280 mg/kg PHREA7 19,472,39 |
| 위험 문구(R) | 22-39/23/24/25-23/24/25-11-63-40-20 |
| 위험 표시 | Xn,T,F |
| 안전 문구(S) | 36-45-36/37-16-7 |
| 기존화학 물질 | KE-10519 |
| 위험 등급 | Acute Tox. 4 Oral |
| 저장 분류 | 11 - Combustible Solids |
| DEA Controlled Substances | CSCN: 2145CSA SCH: Schedule IVNARC: No |
용도
개요
Barbital is an analytical reference material that is categorized as a barbiturate. It acts as an agonist at GABAA receptors to induce central nervous system depression. Formulations containing barbital have been used as a sedative to treat insomnia and seizures in human and veterinary medicine. Barbital is regulated as a Schedule IV compound in the United States. This product is intended for research and forensic applications.
용도
Prototype of the barbiturate hypnotics.