ロチゴチン塩酸塩

Rotigotine hydrochloride

HCID 180335

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 125572-93-2
標準SMILES: CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.Cl
InChIKey: CEXBONHIOKGWNU-NTISSMGPSA-N
分子式: C19H26ClNOS
平均分子量: 351.9 g/mol
単同位体質量: 351.1423633

名称と識別子

優先名称: Rotigotine hydrochloride
IUPAC: (6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;hydrochloride
現地名: ロチゴチン塩酸塩
英語名: (6S)-6-(propyl-(2-thiophen-2-ylethyl)amino)tetralin-1-ol hydrochloride
分子式: C19H26ClNOS
分子量: 351.93

名称と別名

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)-

名称をさらに表示

ロチゴチン塩酸塩ロチゴチン塩酸塩(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

データベース識別子

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

物性

構造計算による物性

極性表面積: 51.7 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 6
重原子数: 23
形式電荷: 0
複雑度: 337

物理化学的性質

融点: 114 · 114-117°C
比重(密度): 1.2 g/cm3 · 1.2g/cm3 at 20℃
蒸気圧: 0 · 0-0Pa at 20-25℃
貯蔵温度: room temp
溶解性: アセトン（微量、加熱、超音波処理）、DMSO（微量）、メタノール（微量）
外見: 個体
色: ホワイトからオフホワイト
安定性: Hygroscopic
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
表面張力: 72.3 mN/m · 72.3mN/m at 1g/L and 20℃

化学的性質

化学的特性White to Off-White Solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.