CAS 53533-54-3 1-Chloro-7-methoxyisoquinoline (HCID 22250181)

기본 정보

CAS: 53533-54-3
표준 SMILES: COc1ccc2ccnc(Cl)c2c1
InChIKey: SSBMOLGNIQJGPF-UHFFFAOYSA-N
분자식: C10H8ClNO
평균 분자량: 193.63 g/mol
단동위원소 질량: 193.0294416

이름 및 식별자

우선 이름: 1-Chloro-7-methoxyisoquinoline
IUPAC: 1-chloro-7-methoxyisoquinoline
현지명: 1-클로로-7-메톡시이소퀴놀린
영어명: 1-chloro-7-methoxyisoquinoline
분자식: C10H8ClNO
분자량: 193.63

이름 및 동의어

1-chloro-7-methoxyisoquinoline53533-54-3Isoquinoline, 1-chloro-7-methoxy-DTXSID30623862RefChem:75434DTXCID60574616827-090-1SSBMOLGNIQJGPF-UHFFFAOYSA-N1-Chloro-7-methoxy-isoquinolineMFCD13189938SCHEMBL1526883SCHEMBL29923293

이름 더 보기

1-클로로-7-메톡시이소퀴놀린

1-Chloro-7-methoxy-2-azanaphthalene1-Chloro-7-methoxyisoquinoline 95%AKOS017518530AB69421SY128571CS-0343231EN300-170484F335017

데이터베이스 식별자

CAS: 53533-54-3
PubChem CID: 22250181
DTXSID: DTXSID30623862
EC Number: 827-090-1

물성

구조 계산 물성

XLogP: 3
극성 표면적: 22.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 176

물리화학적 성질

끓는 점: 333 · 333.0±22.0 °C(Predicted)
밀도: 1.267 · 1.267±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 2.21 · 2.21±0.33(Predicted)

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 1 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

HS 번호: 2933499090

화학 및 산업

응용 분야

용도1-Chloro-7-methoxyisoquinoline is used to prepare piperazinylpyridine derivatives that are used as 5-HT1A agonists/5-HT3 antagonists for treatment of irritable bowel syndrome.