Isoquinoline

HCID 178756662
NotizenReaktionen
TeilstruktursucheÄhnliche Strukturen suchen

Grundinformationen

CAS
17157-12-9
Standard-SMILES
c1ccc2cnccc2c1
InChIKey
AWJUIBRHMBBTKR-UHFFFAOYSA-N
Summenformel
C9H7N
Durchschnittliche Molmasse
129,16 g/mol

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
Isoquinoline
IUPAC
isoquinoline
Englischer Name
ISOQUINOLINE-D7
Summenformel
C9H7N
Molmasse
129.16

Namen und Synonyme

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,1
Polarare Oberfläche (TPSA)
12,9 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
0
Schwere Atome
10

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Nitrogen Compounds -> Quinolines

Waste-water effluent contaminant

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

2.08

2.08

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

Physikochemische Eigenschaften

storage temp.
-20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
Löslichkeit
Acetone (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand
Solid
Farbe
Yellow to Dark Yellow
Stabilität
Light Sensitive

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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

Gefahrenhinweise

Regulatory Information · 5 Einträge

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 · 2 Einträge

Acute Tox. 4 (> 99.9%)

Acute toxicity (Oral) - Category 4

Toxikologische Informationen

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

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

Chemie und Industrie

Pharmakologische Informationen

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

Verwendung und Herstellung

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 · 5 Einträge

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 · 2 Einträge

Plastics Material and Resin Manufacturing

Isoquinoline: ACTIVE

Anwendungen

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

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter11 Anbieter

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]

Zugehörige Reaktionen

0
Reaktionsaufzeichnung erstellen

Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.

Notizen zur Verbindung

Wird geladen…