메틸이소인돌린-5-카르복실산염염산염

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

HCID 19828495

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 127168-93-8
표준 SMILES: COC(=O)c1ccc2c(c1)CNC2.Cl
InChIKey: UCJNRYHJEDJKAI-UHFFFAOYSA-N
분자식: C10H12ClNO2
평균 분자량: 213.66 g/mol
단동위원소 질량: 213.0556563

이름 및 식별자

우선 이름: methyl 2,3-dihydro-1H-isoindole-5-carboxylate hydrochloride
IUPAC: methyl 2,3-dihydro-1H-isoindole-5-carboxylate;hydrochloride
현지명: 메틸이소인돌린-5-카르복실산염염산염
영어명: METHYL ISOINDOLINE-5-CARBOXYLATE HYDROCHLORIDE
분자식: C10H12ClNO2
분자량: 0

이름 및 동의어

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

이름 더 보기

메틸이소인돌린-5-카르복실산염염산염hydrochloride - [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

데이터베이스 식별자

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

물성

구조 계산 물성

극성 표면적: 38.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 205

물리화학적 성질

저장 조건: 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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

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