(S)-1-フェニル-1,2,3,4-テトラヒドロイソキノリン

(1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline

HCID 1382087

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 118864-75-8
標準SMILES: c1ccc([C@@H]2NCCc3ccccc32)cc1
InChIKey: PRTRSEDVLBBFJZ-HNNXBMFYSA-N
分子式: C15H15N
平均分子量: 209.29 g/mol
単同位体質量: 209.12044948

名称と識別子

優先名称: (1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline
IUPAC: (1S)-1-phenyl-1,2,3,4-tetrahydroisoquinoline
現地名: (S)-1-フェニル-1,2,3,4-テトラヒドロイソキノリン
英語名: (1S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
分子式: C15H15N
分子量: 209.29

名称と別名

(1S)-1-phenyl-1,2,3,4-tetrahydroisoquinolineN5NZ4W5RGQ(1S)-1,2,3,4-tetrahydro-1-phenylisoquinolineIsoquinoline, 1,2,3,4-tetrahydro-1-phenyl-, (1S)-RefChem:393585(+)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline445-640-5601-570-9118864-75-8(S)-1-Phenyl-1,2,3,4-tetrahydroisoquinolineSolifenacin EP Impurity AMFCD08692036

名称をさらに表示

(S)-1-フェニル-1,2,3,4-テトラヒドロイソキノリン(1S)-1-フェニル-1,2,3,4-テトラヒドロイソキノリン1α-フェニル-1,2,3,4-テトラヒドロイソキノリン(1S)-1α-フェニル-1,2,3,4-テトラヒドロイソキノリン(1S)-1-Phenyl-1(1S)-1-Phenyl-1,2,3Solifenacin Impurity A(S)-(+)-1-Phenyl-1,2,3,4-te(S)-1-1-Phenyl-1,2,3,4-TetrahySolifenacin Related Compound 11Solina New Impurity A ReferenceSolifenacin Succinate Impurity A

(S)-1,2,3,4-TETRAHYDRO-1-PHENYLISOQUINOLINEUNII-N5NZ4W5RGQ(S)-1-phenyl-1,2,3,4-tetrahydro-isoquinolineCS-B0308PD119415A1BEDP22161(S)-phenyl-1,2,3,4-tetrahydroisoquinoline

データベース識別子

CAS: 118864-75-8
PubChem CID: 1382087
DTXSID: DTXSID80922796
UNII: N5NZ4W5RGQ
EC Number: 445-640-5、601-570-9
Nikkaji: J825.518K

物性

構造計算による物性

XLogP: 3
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 219

物理化学的性質

融点: 80 · 80-82°C
沸点: 338 °C · 338°C
比重(密度): 1.065 · 1.065
闪点: 167 °C · 167°C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: クロロホルム（微量）、ジクロロメタン（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 8.91 · 8.91±0.40(Predicted)
色: ホワイトからオフホワイト
InChI: InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2/t15-/m0/s1
InChIKey: PRTRSEDVLBBFJZ-HNNXBMFYSA-N
SMILES: [C@H]1(C2=CC=CC=C2)C2=C(C=CC=C2)CCN1
CAS データベース: 118864 · 118864-75-8(CAS DataBase Reference)

化学的性質

化学的特性White Solid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 5.9% (1 of 17) of reports.

Warning

H302 (23.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (70.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (17.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 17 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 17 reports by companies.；There are 8 notifications provided by 16 of 17 reports by companies with hazard statement code(s).；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.

危険有害性情報

Regulatory InformationStatus: Active Update: 25-05-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/4113

Hazard Classes and Categories · 2 件

Acute Tox. 4 (100%)；Skin Sens. 1 (100%)；Aquatic Chronic 2 (100%)

Acute Tox. 4 (23.5%)；Skin Irrit. 2 (17.6%)；Eye Irrit. 2 (70.6%)；STOT SE 3 (17.6%)

法規制情報

Regulatory InformationStatus: Active Update: 25-05-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/4113

安全データ

hs_code: 2933.49.7000

化学と産業

応用分野 · 2 件

使用Labelled Solifenacin intermediate

使用(1S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline has been used as a lead compound for the development of drugs with dopamine β-hydroxylase inhibitory activity. In vitro studies have shown that 1-phenyl-1,2,3,4-tetrahydro-isoquinoline inhibits human serum dopamine β-hydroxylase and can be used to study the possible role of this enzyme in Parkinson's disease.