Isoquinoline

HCID 178756662CAS 17157-12-9
Substructure searchFind similar structures

Basic information

Standard SMILES
c1ccc2cnccc2c1
InChIKey
AWJUIBRHMBBTKR-UHFFFAOYSA-N
Molecular formula
C9H7N
Average molar mass
129.16 g/mol

Overview

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.

Names & identifiers

Preferred name
Isoquinoline
IUPAC
isoquinoline
English name
ISOQUINOLINE-D7
Molecular formula
C9H7N
Molecular weight
129.16

Names & synonyms

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

Database identifiers

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

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
12.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
10

Experimental & physicochemical properties

Chemical Classes · 2 items

Nitrogen Compounds -> Quinolines

Waste-water effluent contaminant

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

2.08

2.08

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

Physicochemical properties

storage temp.
-20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
solubility
Acetone (Slightly), Ethyl Acetate (Slightly)
form
Solid
color
Yellow to Dark Yellow
Stability
Light Sensitive

Safety & regulation

GHS classification

GHS Classification · 6 items

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

Hazard information

Regulatory Information · 5 items

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 items

Acute Tox. 4 (> 99.9%)

Acute toxicity (Oral) - Category 4

Toxicology

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

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

Chemistry & industry

Pharmacology

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

Uses & manufacturing

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 items

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 items

Plastics Material and Resin Manufacturing

Isoquinoline: ACTIVE

Applications

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

Upstream & downstream products

Upstream raw materials

Suppliers11 total

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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