Norchlorcyclizine
Norchlorcyclizine · Cetirizine EP Impurity A · Hydroxyzine Related CoMpound A · 1-[(4-CHLORO-PHENYL)-PHENYL-METHYL]-PIPERAZINE · NSC 8616 · USP CBHP · NSC 86164 · UNII:T875VN0D6E
식별자 및 물리적 특성
| CAS No. | 303-26-4 |
|---|---|
| 분자식 | C17H19ClN2 |
| 평균 분자량 | 286.8 g/mol |
| 단동위원소 질량 | 286.1236763 g/mol |
| SMILES | Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1 |
| InChIKey | UZKBSZSTDQSMDR-UHFFFAOYSA-N |
| PubChem CID | 9340 |
| ChEMBL | CHEMBL81324 |
| EC No. | 206-137-4 |
| DTXSID | DTXSID00891490 |
화학 및 물리적 성질
| XLogP | 3.4 |
|---|---|
| 극성 표면적 | 15.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 20 |
| 형식 전하 | 0 |
| 복잡도 | 277 |
| Collision Cross Section | 168.4 Ų [M+H]+ [CCS Type: TWMethod: Major Mix IMS/Tof Calibration Kit (Waters)] |
| 녹는점 | 65-70 °C (lit.) |
| 끓는 점 | 178-180 °C/0.5 mmHg (lit.) |
| 밀도 | 1.0912 (rough estimate) |
| 증기압 | 0Pa at 25℃ |
| 굴절률 | 1.5749 (estimate) |
| 인화점 | >230 °F |
| 저장 조건 | 2-8°C |
| 용해도 | 메탄올에 용해됨 |
| 물리적 상태 | 결정성 분말 |
| pKa(산도 계수) | 8.99±0.10(Predicted) |
| 색상 | 흰색~밝은 베이지 |
| 용해도 | 144.6mg/L at 25℃ |
| InChI | 1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2 |
| InChIKey | UZKBSZSTDQSMDR-UHFFFAOYSA-N |
| SMILES | Clc1ccc(cc1)C(N2CCNCC2)c3ccccc3 |
| LogP(분배 계수) | 3.4 at 25℃ |
| NIST | Piperazine, 1-[(4-chlorophenyl)phenylmethyl]-(303-26-4) |
화학적 성질
White Solid
안전 및 규제
| GHS 분류 | WarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (94.6%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (92.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (89.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H361 (19.6%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 56 reports by companies from 9 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: Cease Manufacture Update: 19-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21468Status: Active Update: 20-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23014 |
| Hazard Classes and Categories | Acute Tox. 4 (25%)Skin Irrit. 2 (94.6%)Eye Irrit. 2 (92.9%)STOT SE 3 (89.3%)Repr. 2 (19.6%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | TL1772000 |
| 관세 코드 | 29339900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-37/39-24/25 |
| 위험 참고 사항 | Irritant |
제조 및 합성 방법
제조 방법
Preparation of 1-[(4-chlorophenyl)phenylmethyl]piperazine. (CPMP)About 0.5 mL of DMF, 0.1 g of KI and 10 g (0.12 mol) of piperazine were mixed with 15 mL of toluene and heated to 80oC for 0.5 h. This mixture at 80oC was mixed with 4-CBC in toluene and the temperature was maintained at 80oC for a period of 2 h followed by refluxing at the same temperature for 12h. The reaction mixture was then cooled to 20oC. The toluene layer was washed twice with 20 mL of water and treated with HCl (15 mL conc. HCl in 5mL of water) at 5-10oC. The reaction mixture was filtered and the aqueous layer was separated from the filtrate. About 10 mL of toluene and 10 mL of methylene dichloride (MDC) washes were given to the aqueous layer and neutralized with 22 mL of 30 % NaOH solution at 10oC and maintained at 20oC for 2h. The solid compound formed was filtered, sucked and dried at 50oC for 3 h.Yield: 92 %; m.p: 63-65oC.