이소퀴놀린-D7

Isoquinoline

HCID 178756662CAS 17157-12-9
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
c1ccc2cnccc2c1
InChIKey
AWJUIBRHMBBTKR-UHFFFAOYSA-N
분자식
C9H7N
평균 분자량
129.16 g/mol

개요

Isoquinoline is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a member of isoquinolines, a mancude organic heterobicyclic parent, an azaarene and an ortho-fused heteroarene.

이름 및 식별자

우선 이름
Isoquinoline
IUPAC
isoquinoline
현지명
이소퀴놀린-D7
영어명
ISOQUINOLINE-D7
분자식
C9H7N
분자량
129.16

이름 및 동의어

ISOQUINOLINE119-65-32-Benzazine2-AzanaphthaleneLeucolinebeta-QuinolineIsochinolinBenzo[c]pyridine3,4-BenzopyridineBenzo(c)pyridineFEMA No. 2978DTXSID2047644
이름 더 보기
이소퀴놀린-D7ISOQUINOLINE-D7D7-isoquinolineIsoquinolinepropane-D7
JGX76Y85M6NSC-3395DTXCID0027644CHEBI:16092RefChem:792283204-341-87-methoxy-1,6-dimethylisoquinoline-5,8-dione2-Benzanine

데이터베이스 식별자

CAS
17157-12-9
ChEMBL
CHEMBL12315
ChEBI
CHEBI:16092
UNII
JGX76Y85M6
EC Number
204-341-8
Nikkaji
J43.394B

물성

구조 계산 물성

XLogP
2.1
극성 표면적
12.9 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
10

실험 및 물리화학적 성질

Chemical Classes · 2건

Nitrogen Compounds -> Quinolines

Waste-water effluent contaminant

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesAngular frequency
LogP · 2건

2.08

2.08

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.097-1.103

물리화학적 성질

저장 조건
-20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
용해도
아세톤(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태
고체
색상
노란색에서 진한 노란색까지
안정성
감광성

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1677) of reports.

Danger

H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1677 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

유해성 정보

Regulatory Information · 5건

Chemical: Isoquinoline

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Isoquinoline is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isoquinoline are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 07-01-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/5236

Isoquinoline: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; Highly toxic by skin absorption; Harmful by ingestion; [Acros Organics MSDS] See Quinoline.
Hazard Classes and Categories · 2건

Acute Tox. 4 (> 99.9%)

Acute toxicity (Oral) - Category 4

독성 정보

USGS Health-Based Screening Levels for Evaluating Water-Quality · 3건

Isoquinoline

Waste-water effluent contaminant

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

화학 및 산업

약리 정보

Metabolism/MetabolitesIsoquinoline has known human metabolites that include isoquinoline N-oxide.
Cellular LocationsCytoplasm

용도 및 제조

UsesPresent in coal tar; Used to make dyes, insecticides, antimalarials, and rubber accelerators; [Merck Index] Used as flavoring agent or adjuvant; [FDA]
U.S. Production2023: 25,000,000 - <75,000,000 lb
Industry UsesCatalyst
Use Classification · 5건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2건

Plastics Material and Resin Manufacturing

Isoquinoline: ACTIVE

응용 분야

용도Isoquinoline-d7 (CAS# 17157-12-9) is a useful isotopically labeled research compound.

상·하류 제품 정보

상류 원료

공급사11 곳

盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
玺标（上海）科技有限公司18512111473 18512111473 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]

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