Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Propentofylline
hextol · hoe-285 · HWA 285 · karsivan · albert-285 · PROPENTOFYLLINE · Propentophylline · HOE-285：Hextol：Karsivan
식별자 및 물리적 특성
| CAS No. | 55242-55-2 |
|---|---|
| 분자식 | C15H22N4O3 |
| 평균 분자량 | 306.36 g/mol |
| 단동위원소 질량 | 306.16919056 g/mol |
| SMILES | CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C |
| InChIKey | RBQOQRRFDPXAGN-UHFFFAOYSA-N |
| PubChem CID | 4938 |
| ChEMBL | CHEMBL1079905 |
| ChEBI | CHEBI:32061 |
| EC No. | 611-242-7 |
| DTXSID | DTXSID4045189 |
화학 및 물리적 성질
| XLogP | 0.7 |
|---|---|
| 극성 표면적 | 75.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 22 |
| 형식 전하 | 0 |
| 복잡도 | 454 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| Human Drugs | Pharmaceuticals |
| Animal Drugs | Pharmaceuticals -> UK Veterinary Medicines Directorate List |
| Collision Cross Section | 178.88 Ų [M+K]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]168.3 Ų [M+H]+ [CCS Type: TW |
| 녹는점 | 64-66°C |
| 끓는 점 | 541.4±56.0 °C(Predicted) |
| 밀도 | 1.25±0.1 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Store in freezer, under -20°C |
| 용해도 | H2O: 용해성12.4mg/mL |
| pKa(산도 계수) | 0.58±0.70(Predicted) |
| 물리적 상태 | 고체 |
| 색상 | 하얀색 |
| 용해도 | H2O: 12.4mg/mL |
| InChI | 1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3 |
| InChIKey | RBQOQRRFDPXAGN-UHFFFAOYSA-N |
| SMILES | CCCn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 |
화학적 성질
Off-White Solid
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.1% (1 of 95) of reports.WarningH302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 95 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Propentofylline: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Acute Tox. 4 (98.9%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | UO8438700 |
| 독성 | LD50 in male, female mice, male, female rats (mg/kg): 900, 780, 1150, 940 orally168, 170, 180, 195 i.v.375, 346, 199, 196 i.p.450, 508, 400, 338 s.c. (Inazu) |
| 위험 문구(R) | 20/21/22 |
| 위험 표시 | Xn |
| 위험 등급 | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral |
| 저장 분류 | 11 - Combustible Solids |
용도
개요
Propentofylline is a nootropic indicated for cerebrovascular disorders. Other indications currently under investigation include senile dementia, stroke and hypoxia.