JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

Account

Settings

Language

྾

224,000+ research products · Triple ISO certified · COA & SDS available for every product · Same-day shipping on in-stock items

Home
Chemistry & Biochemicals
Building Blocks
Heterocyclic Building Blocks
(1E)-4,4,6,8,9-pentamethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone , CAS No.522659-86-5

(1E)-4,4,6,8,9-pentamethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone , CAS No.522659-86-5

Name: (1E)-4,4,6,8,9-pentamethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone , CAS No.522659-86-5
Brand: Aladdin Scientific
SKU: E1018201
Availability: InStock

CAS: 522659-86-5 Cat. No.: E1018201 PubChem CID: 750914

COA

Skip to the end of the images gallery

(1E)-4,4,6,8,9-pentamethyl-4H-pyrrolo[3,2,1-ij]quinoline-1,2-dione 1-thiosemicarbazone - CAS No(522659-86-5) by Aladdin Scientific

Skip to the beginning of the images gallery

AVAILABLE TO ORDER

Storage

Room temperature

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

🧪

Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles	CC1=CC2=C3C(=C1C)C(=C(N3C(C=C2C)(C)C)O)N=NC(=S)N
IUPAC Name	(2-hydroxy-5,6,9,11,11-pentamethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),9-pentaen-3-yl)iminothiourea
InChIKey	AETIKCCMQKILKG-UHFFFAOYSA-N
INCHI	1S/C17H20N4OS/c1-8-6-11-9(2)7-17(4,5)21-14(11)12(10(8)3)13(15(21)22)19-20-16(18)23/h6-7,22H,1-5H3,(H2,18,23)
Isomeric SMILES	CC1=CC2=C3C(=C1C)C(=C(N3C(C=C2C)(C)C)O)N=NC(=S)N
PubChem CID	750914

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Indoles and derivatives
    - Subclass Hydroxyindoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Indoles and derivatives
Subclass	Hydroxyindoles
Intermediate Tree Nodes	Not available
Direct Parent	Hydroxyindoles
Alternative Parents	Indoles Substituted pyrroles Benzenoids Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organosulfur compounds Organooxygen compounds Imines Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Hydroxyindole - Indole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Azo compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Imine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	328.400 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	328.136 Da
Monoisotopic Mass	328.136 Da
Topological Polar Surface Area	108.000 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	573.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Reconstitution Calculator

Reviews

Bulk & Custom Packaging Need larger quantities or custom specifications? Contact our team for a tailored quote.

Shall we send you a message when we have discounts available?

Remind me later

Thank you! Please check your email inbox to confirm.

Oops! Notifications are disabled.

Products are supplied to verified businesses, institutions, and qualified professionals for research and development use only. Not for use in humans, animals, diagnosis, or therapy.