Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Benzhydrylpiperazine
Diphenylmethylpiperazine · 1-(DIPHENYLMETHYL)PIPERAZINE · NSC 35536 · norcyclizine · AKOS NCG1-0108 · AKOS BBS-00003601 · TIMTEC-BB SBB003136 · BENZHYDRYLPIPERAZINE
식별자 및 물리적 특성
| CAS No. | 841-77-0 |
|---|---|
| 분자식 | C17H20N2 |
| 평균 분자량 | 252.35 g/mol |
| 단동위원소 질량 | 252.16264865 g/mol |
| SMILES | c1ccc(C(c2ccccc2)N2CCNCC2)cc1 |
| InChIKey | NWVNXDKZIQLBNM-UHFFFAOYSA-N |
| PubChem CID | 70048 |
| ChEMBL | CHEMBL1490469 |
| EC No. | 212-667-7 |
| DTXSID | DTXSID80232968 |
화학 및 물리적 성질
| XLogP | 2.8 |
|---|---|
| 극성 표면적 | 15.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 230 |
| 용해도 | 25 [ug/mL] (The mean of the results at pH 7.4)메탄올(약간)에 용해됨 |
| Kovats Retention Index | 2219 |
| 녹는점 | 90-93 °C |
| 끓는 점 | 185°C/2mmHg(lit.) |
| 밀도 | 1.0546 (rough estimate) |
| 증기압 | 0.001Pa at 20℃ |
| 굴절률 | 1.5794 (estimate) |
| 인화점 | 115 °C |
| 저장 조건 | Keep in dark place,Sealed in dry,Room Temperature |
| pKa(산도 계수) | 9.05±0.10(Predicted) |
| 물리적 상태 | 결정성 분말 |
| 색상 | 흰색에서 밝은 노란색 |
| 용해도 | 0.45g/L(20℃) |
| BRN | 222773 |
| InChI | 1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2 |
| InChIKey | NWVNXDKZIQLBNM-UHFFFAOYSA-N |
| SMILES | C1CN(CCN1)C(c2ccccc2)c3ccccc3 |
| LogP(분배 계수) | 0.6 at 20℃ |
| NIST | Benzhydryl piperazine(841-77-0) |
화학적 성질
white to light yellow crystalline powder
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.WarningH302 (92.3%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (13.5%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (13.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (11.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (11.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 52 reports by companies.There are 9 notifications provided by 51 of 52 reports by companies with hazard statement code(s).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: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24243 |
| Hazard Classes and Categories | Acute Tox. 4 (92.3%)Skin Irrit. 2 (13.5%)Eye Irrit. 2A (13.5%)Acute Tox. 4 (11.5%)STOT SE 3 (11.5%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | TL6465000 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 22 |
| 위험 표시 | Xn,Xi |
| 안전 문구(S) | 22-24/25 |
| 위험 등급 | IRRITANTAcute Tox. 3 OralAquatic Chronic 2Eye Dam. 1Repr. 2Skin Sens. 1ASTOT RE 1STOT SE 1 |
| F 고인화성물질 | 34 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
용도
1-Benzhydrylpiperazine is an intermediate used in drug synthesis
일반 설명
1-(Diphenylmethyl)piperazine is an intermediate during drug synthesis. It has been reported to be formed during the oxidative metabolism of cinnarizine (CZ) [1-(diphenylmethyl)-4-(3-phenyl-2-propenyl)-piperazine] in rat liver microsomes. It reacts with quinone in acetonitrile, followed by oxidation with an alkaline potassium ferricyanide, to afford 4-amino-3,6-di(tert-butyl)-o-benzoquinones.