CAS 196597-80-5 Despropionyl Ramelteon Hydrochloride (HCID 45358779)

基本情報

CAS: 196597-80-5
標準SMILES: Cl.NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: PTRBVFJPGFTDDU-PPHPATTJSA-N
分子式: C13H18ClNO
平均分子量: 239.74 g/mol
単同位体質量: 239.1076919

名称と識別子

優先名称: Despropionyl Ramelteon Hydrochloride
IUPAC: 2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethanamine;hydrochloride
英語名: Despropionyl Ramelteon Hydrochloride
分子式: C13H17NO
分子量: 203.28018

名称と別名

196597-80-5Despropionyl Ramelteon Hydrochloride(S)-2-(2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl)ethanamine (Hydrochloride)(S)-2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethan-1-amine hydrochloride(S)-2-(2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl)ethanamine hydrochloride(S)-2-(2,6,7,8-tetrahydro-1H-indeno[5,4-b]furan-8-yl)ethanamine HCl(S)-2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethanamine hydrochloride2-[(8S)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethanamine;hydrochloride(S)-2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethylamine Hydrochloride1,2,6,7-Tetrahydro-3-oxa-as-indacen-8-one(S)-2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl) ethylamine hydrochloride(S)-2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl] ethylamine hydrochloride

名称をさらに表示

EOS-62281Ramelteon Impurity 5 HClRamelteon Impurity 15 HClRamelteon Despropionyl ImpurityRamelteon Impurity 15 Hydrochloride2-[(8S)-1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethana...(S)-2-(1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl)ethan-1-amine(S)-2-(1,2,7,8-Tetrahydro-6H-indeno[5,4-b]furan-8-yl)-ethylamine HCl(8S)-1,6,7,8-Tetrahydro-2H-Indeno[5,4-b]furan-8-ethanamine hydrochloride

MFCD09955089(S)-2-[1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethylamine hydrochlorideSCHEMBL339855orb3144332(S)-2-(1,6,7,8-Tetrahydro-2H-indeno[5,4-b]furan-8yl)ethylamine hydrochloridePTRBVFJPGFTDDU-PPHPATTJSA-NDTXSID001335307CS-M0090

データベース識別子

CAS: 196597-80-5
PubChem CID: 45358779
DTXSID: DTXSID001335307

物性

構造計算による物性

極性表面積: 35.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 231

物理化学的性質

融点: 270 ℃ · 270℃
貯蔵温度: 2 · 2-8°C, stored under nitrogen
溶解性: クロロホルム、ジクロロメタン、酢酸エチル、メタノール
外見: 油
色: 無色
InChI: InChI=1/C13H17NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-4,10H,1-2,5-8,14H2/t10-/s3
InChIKey: BFNUHWYOQCGTCA-JQHDBZEONA-N
SMILES: c1cc2CC[C@@H](CCN)c2c2CCOc12 |&1:5,r|