Purpurin - ≥85%(HPLC) , CAS No.81-54-9

CAS: 81-54-9 Cat. No.: P136887 Molecular Weight: 256.21 Beilstein Registry Number: 8509 EC Number: 201-359-8 PubChem CID: 6683

7 Citations COA

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Purpurin - ≥85%(HPLC) CAS No(81-54-9) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥85%(HPLC)

Synonyms

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Citations of This Product References Solution Calculators Reviews

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Why this grade

≥85%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.

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Quality documents

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

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Literature proof

Cited in 7 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Overview

Product Description：

Purpurin (1, 2, 4-trihydroxyanthraquinone) is the key pigment present in the roots of Indian madder (Rubia cordifolia). This pigment produces colors, with distinctive heat and light resistant properties.
Purpurin is a xanthine oxidase inhibitor that reduces the formation of azoxymethane-induced aberrant crypt foci in rat colon studies.
A xanthine oxidase inhibitor.

Specifications

Synonyms

Specifications & Purity

≥85%(HPLC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥85%(HPLC)

Names and Identifiers

Canonical Smiles	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
IUPAC Name	1,2,4-trihydroxyanthracene-9,10-dione
InChIKey	BBNQQADTFFCFGB-UHFFFAOYSA-N
INCHI	1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
Isomeric SMILES	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O
RTECS	CB8200000
PubChem CID	6683
Molecular Weight	256.21
Beilstein	8509
Reaxy-Rn	1887127

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 Benzenoids
  - Class Anthracenes
    - Subclass Anthraquinones

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Anthracenes
Subclass	Anthraquinones
Intermediate Tree Nodes	Not available
Direct Parent	Hydroxyanthraquinones
Alternative Parents	Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Hydroxyanthraquinone - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Ketone - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as hydroxyanthraquinones. These are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
External Descriptors	flavanones - Anthraquinone type
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

Associated Targets(Human)

CYP1B1 Tchem Cytochrome P450 1B1 (1 Activities)

Discover Target: CYP1B1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAOA Tclin Amine oxidase [flavin-containing] A (1 Activities)

Discover Target: MAOA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

Discover Target: CYP1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)

Discover Target: MMP14

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
H2206641	Certificate of Analysis	Feb 04, 2026	P136887
H2206642	Certificate of Analysis	Feb 04, 2026	P136887
D2030034	Certificate of Analysis	Sep 16, 2025	P136887
E2513065	Certificate of Analysis	May 20, 2025	P136887
J2409111	Certificate of Analysis	Oct 14, 2024	P136887
L2102282	Certificate of Analysis	Sep 18, 2023	P136887
K2116165	Certificate of Analysis	Sep 13, 2023	P136887

Solubility	Soluble in water (partly), alcohol, ether, DMSO (~0.5 mg/ml), and DMF (~0.5 mg/ml).NH4OH: 1 mg/mL, clear to turbid
Melt Point(°C)	253-256 °C
Molecular Weight	256.209 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	256.037 Da
Monoisotopic Mass	256.037 Da
Topological Polar Surface Area	94.800 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	407.000
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