트랜스N-벤질파록세틴

(3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine

HCID 9953865

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 105813-14-7
표준 SMILES: Fc1ccc([C@@H]2CCN(Cc3ccccc3)C[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AGTKMLMRHVWXHN-URXFXBBRSA-N
분자식: C26H26FNO3
평균 분자량: 419.5 g/mol
단동위원소 질량: 419.18967185

이름 및 식별자

우선 이름: (3S,4R)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine
IUPAC: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidine
현지명: 트랜스N-벤질파록세틴
영어명: trans N-Benzyl Paroxetine
분자식: C26H26FNO3
분자량: 419.49

이름 및 동의어

(3S,4r)-3-[(1,3-benzodioxol-5-yloxy)methyl]-1-benzyl-4-(4-fluorophenyl)piperidine(3S,4R)-3-((1,3-Benzodioxol-5-yloxy)methyl)-1-benzyl-4-(4-fluorophenyl)piperidineRefChem:401511929-011-7105813-14-7(-)-N-BenzylparoxetineN-BenzylparoxetineMLV7RU9XDD(3S,4R)-3-((Benzo[d][1,3]dioxol-5-yloxy)methyl)-1-benzyl-4-(4-fluorophenyl)piperidine(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-1-benzyl-4-(4-fluorophenyl)piperidine(3S,4R)-3-(((1,3-Benzodioxol-5-yl)oxy)methyl)-1-benzyl-4-(4-fluorophenyl)piperidinePiperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-(phenylmethyl)-, (3S,4R)-

이름 더 보기

트랜스N-벤질파록세틴Paxil Impurity 27trans N-Benzyl ParoxetineParoxetine HCl Anhydrous EP Impurity CParoxetine hydrochloride EP impurity CParoxetine EP Impurity C(N-Benzyl Paroxetine)Paroxetine Hydrochloride Anhydrous EP Impurity CParoxetine Anhydrous EP Impurity C (N-benzylparoxetine)Paroxetine Impurity 21(Paroxetine HCl Anhydrous EP Impurity C)

Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-(phenylmethyl)-, trans-(-)-starbld0017939UNII-MLV7RU9XDD(3S,4R)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-1-benzyl-4-(4-fluorophenyl)piperidine hydrochlorideParoxetine EP Impurity CC26H26FNO3SCHEMBL7240803AGTKMLMRHVWXHN-URXFXBBRSA-N

데이터베이스 식별자

CAS: 105813-14-7
PubChem CID: 9953865
DTXSID: DTXSID401123259
UNII: MLV7RU9XDD
EC Number: 929-011-7
Nikkaji: J2.113.869J

물성

구조 계산 물성

XLogP: 5.5
극성 표면적: 30.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 31
형식 전하: 0
복잡도: 549

물리화학적 성질

저장 조건: Refrigerator
용해도: 아세트산에틸 (약간 용해됨), 메탄올 (약간 용해됨)
BRN: 9809201 · 9809201
주요 응용: 의약품(소분자)
InChI: 1S/C26H26FNO3/c27-22-8-6-20(7-9-22)24-12-13-28(15-19-4-2-1-3-5-19)16-21(24)17-29-23-10-11-25-26(14-23)31-18-30-25/h1-11,14,21,24H,12-13,15-18H2/t21-,24-/m0/s1
InChIKey: AGTKMLMRHVWXHN-URXFXBBRSA-N
SMILES: c1ccccc1.Fc2ccc(cc2)[C@@H]3CCN(C[C@H]3COc4ccc5OCOc5c4)Cc6ccccc6

화학적 성질

Yellow-Thick Oil

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 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.

유해성 정보

Regulatory InformationStatus: Active Update: 20-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24367

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Sens. 1B (100%)；Acute Tox. 4 (100%)；STOT RE 2 (100%)；Aquatic Acute 1 (100%)；Aquatic Chronic 1 (100%)

규제 정보

Regulatory InformationStatus: Active Update: 20-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24367

화학 및 산업

응용 분야

용도Paroxetine intermediate

공급사42 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

怀化元研达生物技术有限责任公司18711085600 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

南京望知星医药科技有限公司18569809817 · [email protected]

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