CAS 81-54-9|purpurin|Purpurin|1,2,4-trihydroxyanthracene-9,10-dione|1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione|1,2,4-Trihydroxyanthraquinone|Purpurin(e)|Hydroxylizaric acid|1,2,4-Trihydroxya...

General Information

Structure

Molecular Formula

C₁₄H₈O₅

Molecular Mass

256.21032

Exact Mass

256.03717336

Charge

InChI

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

InChIKey

BBNQQADTFFCFGB-UHFFFAOYSA-N

Canonic Smiles

Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O

Isomeric Smiles

O=C1c2ccccc2C(=O)c2c1c(c(cc2O)O)O

Calculated Properties

JChem

LogD (pH = 7.4)

3.09

LogD (pH = 5.5)

3.30

Log P

3.31

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

7.59

Polar Surface Area

94.83

Polarizability

24.22

Molar Refractivity

67.09

LOG S

-3.19

Data Source

Names and Identifiers

IUPAC Traditional name

purpurin

Synonyms

Purpurin1,2,4-trihydroxyanthracene-9,10-dione1,2,4-TrihydroxyanthraquinonePurpurin(e)Hydroxylizaric acid1,2,4-Trihydroxyanthraquinone红紫素1,2,4-三羟基蒽醌Purpurin1,2,4-trihydroxy-9,10-anthraquinoneC.I. 582051,2,4-trihydroxyanthraquinonepurpurine1,2,4-TrihydroxyanthrachinonPurpurin1,2,4-trihydroxyanthra-9,10-quinonepurpurinAlizarin purpurinhydroxylizaric acidPr1,2,4-trihydroxy-9,10-anthracenedionesmoke Brown Gverantin

IUPAC name

1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione

Names and Identifiers

Registration numbers

CAS Number

81-54-9

Beilstein Number

1887127

Color Index Number

58205

PubChem SID

248537301620742542488801817487300

EC Number

201-359-8

MDL Number

MFCD00001203

KEGG ID

C10395

Wikipedia Title

1,2,4-Trihydroxyanthraquinone

Chemspider ID

PubChem CID

CHEBI ID

CHEMBL

PubMed Citation Links

197484961450087622997839206862432039215220238054105216852322640921552598260377792323387926178874

BKMS React Database

IntAct Database

IEDB Database

Protein Data Bank

UniProt Database

BindingDB Database

ACToR Database

KNApSAcK Database

MetaboLights Database

MTBLS2096MTBLS4463

Patent number

EP1110963US2007191330EP1570859EP1380295US2006003983EP1374897EP1808169

NMRShiftDB Database

30100945

Gmelin ID

271628

BRENDA Database

3.4.11.12.7.11.182.7.10.2

Reaxys Registry

1887127

CompTox Database

DTXSID4021214

SureChEMBL Database

SCHEMBL33871

BRENDA Ligand Database

33231

Registration numbers

Properties

Product Information

Purity

Dye Content ~90%

Certificate of Analysis

Download link

Empirical Formula (Hill Notation)

C14H8O5

Grade

for spectrophotometric det. (of B, Pb)

Compostion

Dye content, 90%

1-3% DMF

Genuine Natural Compounds

Properties

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

MP Biomedicals

02156433

C.I. 58205
Dye content: ∼ 90%

Wikipedia

1,2,4-Trihydroxyanthraquinone

Sigma Aldrich

82631

Other Notes
Complexing agent for the spectrophotometric detm. of metals, e.g. La and Pb1,2

229148

Application
Nuclear stain in histology
Packaging
5 g in glass bottle

ChEBI

CHEBI:8645

A trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

purpurin

Synonyms

IUPAC name

1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione

Registration numbers

CAS Number

81-54-9

Beilstein Number

1887127

Color Index Number

58205

PubChem SID

248537301620742542488801817487300

EC Number

201-359-8

MDL Number

MFCD00001203

KEGG ID

C10395

Wikipedia Title

1,2,4-Trihydroxyanthraquinone

Chemspider ID

PubChem CID

CHEBI ID

CHEMBL

PubMed Citation Links

197484961450087622997839206862432039215220238054105216852322640921552598260377792323387926178874

BKMS React Database

IntAct Database

IEDB Database

Protein Data Bank

UniProt Database

BindingDB Database

ACToR Database

KNApSAcK Database

MetaboLights Database

MTBLS2096MTBLS4463

Patent number

EP1110963US2007191330EP1570859EP1380295US2006003983EP1374897EP1808169

NMRShiftDB Database

30100945

Gmelin ID

271628

BRENDA Database

3.4.11.12.7.11.182.7.10.2

Reaxys Registry

1887127

CompTox Database

DTXSID4021214

SureChEMBL Database

SCHEMBL33871

BRENDA Ligand Database

33231

Molecule Details

MP Biomedicals

02156433

C.I. 58205
Dye content: ∼ 90%

Wikipedia

1,2,4-Trihydroxyanthraquinone

Sigma Aldrich

82631

Other Notes
Complexing agent for the spectrophotometric detm. of metals, e.g. La and Pb1,2

229148

Application
Nuclear stain in histology
Packaging
5 g in glass bottle

ChEBI

CHEBI:8645

A trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Properties

Product Information

Purity

Dye Content ~90%

Certificate of Analysis

Download link

Empirical Formula (Hill Notation)

C14H8O5

Grade

for spectrophotometric det. (of B, Pb)

Compostion

Dye content, 90%

1-3% DMF

Genuine Natural Compounds

Molecule

ID:87138