Rotigotine hydrochloride

HCID 180335

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 125572-93-2
표준 SMILES: CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.Cl
InChIKey: CEXBONHIOKGWNU-NTISSMGPSA-N
분자식: C19H26ClNOS
평균 분자량: 351.9 g/mol
단동위원소 질량: 351.1423633

이름 및 식별자

우선 이름: Rotigotine hydrochloride
IUPAC: (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride
영어명: (6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)tetralin-1-ol hydrochloride
분자식: C19H26ClNOS
분자량: 351.93

이름 및 동의어

Rotigotine hydrochloride125572-93-2Rotigotine HCl6Q1W9573L2DTXSID80154792ROTIGOTINE HYDROCHLORIDE [MI](-)-5,6,7,8-Tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-1-naphthol hydrochloride1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-, hydrochloride (1:1), (6S)-ROTIGOTINE HYDROCHLORIDE, (-)-ROTIGOTINE HYDROCHLORIDE [USP-RS]ROTIGOTINE HYDROCHLORIDE (USP-RS)1-NAPHTHALENOL, 5,6,7,8-TETRAHYDRO-6-(PROPYL(2-(2-THIENYL)ETHYL)AMINO)-, HYDROCHLORIDE (1:1), (6S)-

이름 더 보기

(6S)-CS-1395Rotigotina HClRotigotine hydrochloAbametapir Impurity 22hydrochloride hcl powderRotocontine hydrochlorideCEXBONHIOKGWNU-NUDVEOEASA-N

1-Naphthalenol, 5,6,7,8-tetrahydro-6-(propyl(2-(2-thienyl)ethyl)amino)-, hydrochloride, (S)-RefChem:883867DTXCID4077283Rotigotine (Hydrochloride)C19H26ClNOSMFCD00906149(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride(S)-5,6,7,8-Tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-1-naphthalenol hydrochloride

데이터베이스 식별자

CAS: 125572-93-2
PubChem CID: 180335
DTXSID: DTXSID80154792
UNII: 6Q1W9573L2
EC Number: 603-080-0

물성

구조 계산 물성

극성 표면적: 51.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 23
형식 전하: 0
복잡도: 337

물리화학적 성질

녹는점: 114 · 114-117°C
밀도: 1.2 g/cm3 · 1.2g/cm3 at 20℃
증기압: 0 · 0-0Pa at 20-25℃
저장 조건: room temp
용해도: 아세톤(약간 용해됨,가열, 초음파 처리), DMSO (약간 용해됨), 메탄올 (약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지
안정성: 흡습성
InChI: 1S/C19H25NOS.ClH/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;/h3-7,13,16,21H,2,8-12,14H2,1H3;1H/t16-;/m0./s1
InChIKey: CEXBONHIOKGWNU-NTISSMGPSA-N
SMILES: Cl.CCCN(CCc1cccs1)[C@H]2CCc3c(O)cccc3C2
LogP: 3.1 at · 3.1 at 20℃ and pH7
표면장력: 72.3 mN/m · 72.3mN/m at 1g/L and 20℃

화학적 성질

White to Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (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 41 reports by companies from 3 notifications to the ECHA C&L Inventory.；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.