CAS 55375-90-1 Praziquanamine (HCID 6453168)

部分構造検索類似構造を探す

基本情報

CAS: 55375-90-1
標準SMILES: O=C1CNCC2c3ccccc3CCN12
InChIKey: GTRDOUXISKJZGL-UHFFFAOYSA-N
分子式: C12H14N2O
平均分子量: 202.25 g/mol
単同位体質量: 202.11061307

概要

RN given refers to (+-)-isomer; structure given in first source

名称と識別子

優先名称: Praziquanamine
IUPAC: 1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
現地名: 1,2,3,6,7,11B-ヘキサヒドロ-4H-ピラジノ(2,1-A)イソキノリン-4-オン
英語名: 1,2,3,6,7,11b-Hexahydro-4H-pyrazino(2,1-a)isoquinoline-4-one
分子式: C12H14N2O
分子量: 202.25

名称と別名

Praziquanamine55375-90-1V9G3QA2B88RefChem:43768361196-37-02,3,6,7-Tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4(11bH)-oneDL-Praziquanaminerac-Praziquanamine1,2,3,6,7,11b-hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-oneMFCD097438761,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one1,2,3,6,7,11B-hexahydro-4h-pyrazino(2,1-a)isoquinoline-4-one

名称をさらに表示

1,2,3,6,7,11B-ヘキサヒドロ-4H-ピラジノ(2,1-A)イソキノリン-4-オンRAC-プラジクアナミンPraziquantel Descyclohexylcarbonyl Impurity1,2,3,6,7,11b-Hexahydro-4H-pyrazino[2,1-]isoquinoline-4-one1,2,3,6,7,11β-hexahydro-4H-pyrazino[2,1-α]isoquinoline-4-one1,2,3,6,7,11β-hexahydro-4H-pyrazino[2,1-a]isoquinoline-4-one

2,3,6,7-Tetrahydro-1H-pyrazino-[2,1-a]isoquinolin-4(11bH)-one1,2,3,6,7,11b-hexahydro-pyrazino[2,1-a]isoquinolin-4-one1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one1H,2H,3H,4H,6H,7H,11BH-PIPERAZINO[2,1-A]ISOQUINOLIN-4-ONE1H,2H,3H,4H,6H,7H,11bH-pyrazino(2,1-a)isoquinolin-4-one1,2,3,6,7,11B-hexahydro-4h-pyrazino[2,1-a]isoquinoline-4-one1,2,3,6,7,11b-Hexahydro-4H-pyrazino[2,1-a]isoquinolin-4-one; (+/-)-Praziquanamine; DL-Praziquanamine(+/-)-Praziquanamine

物性

構造計算による物性

XLogP: 0.7
極性表面積: 32.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 15
形式電荷: 0
複雑度: 266

物理化学的性質

融点: 116.8 · 116.8-118.4℃
沸点: 399.7 · 399.7±42.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3 (20 ºC 760 Torr)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: ジクロロメタン（微量）、クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 7.44 · 7.44±0.20(Predicted)
外見: 個体
色: 薄黄色～濃黄色

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)