イソインドリン-5-カルボン酸メチル塩酸塩

methyl 2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride

HCID 19828495

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 127168-93-8
標準SMILES: COC(=O)c1ccc2c(c1)CNC2.Cl
InChIKey: UCJNRYHJEDJKAI-UHFFFAOYSA-N
分子式: C10H12ClNO2
平均分子量: 213.66 g/mol
単同位体質量: 213.0556563

名称と識別子

優先名称: methyl 2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride
IUPAC: methyl 2,3-dihydro-1H-isoindole-5-carboxylate;hydrochloride
現地名: イソインドリン-5-カルボン酸メチル塩酸塩
英語名: METHYL ISOINDOLINE-5-CARBOXYLATE HYDROCHLORIDE
分子式: C10H12ClNO2
分子量: 0

名称と別名

methyl 2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride1H-Isoindole-5-carboxylic acid, 2,3-dihydro-, methyl ester, hydrochloride (1:1)RefChem:812919817-408-7127168-93-8METHYL ISOINDOLINE-5-CARBOXYLATE HYDROCHLORIDEMETHYL ISOINDOLINE-5-CARBOXYLATE HCLMFCD10699381methyl isoindoline-5-carboxylate;hydrochloridemethyl 2,3-dihydro-1H-isoindole-5-carboxylate;hydrochloride2,3-Dihydro-1H-isoindole-5-carboxylic acid methyl ester hydrochlorideMethylisoindoline-5-carboxylatehydrochloride

名称をさらに表示

イソインドリン-5-カルボン酸メチル塩酸塩hydrochloride - [M82162]5-(Methoxycarbonyl)isoindoline hydrochlorideMethyl 5-isoindolinecarboxylate hydrochloride (1:1)2-((benzyloxy)carbonyl)isoindoline-5-carboxylic acid2,3-Dihydro-1H-isoindole-5-carboxylic acid methyl ester monohydrochloride

SCHEMBL1263024SCHEMBL30278515DTXSID70600394UCJNRYHJEDJKAI-UHFFFAOYSA-NSC4430AKOS015920379MB087865-methoxycarbonylisoindoline hydrochloride

データベース識別子

CAS: 127168-93-8
PubChem CID: 19828495
DTXSID: DTXSID70600394
EC Number: 817-408-7

物性

構造計算による物性

極性表面積: 38.3 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: 2
重原子数: 14
形式電荷: 0
複雑度: 205

物理化学的性質

貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C10H11NO2.ClH/c1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;/h2-4,11H,5-6H2,1H3;1H
InChIKey: UCJNRYHJEDJKAI-UHFFFAOYSA-N
SMILES: C1(C(=O)OC)C=C2CNCC2=CC=1.Cl
CAS データベース: 127168 · 127168-93-8

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用Methyl isoindoline-5-carboxylate Hydrochloride (CAS# 127168-93-8) is used as a reagent in the preparation method of azabicyclooctane derivatives, used as FXR inhibitors.