CAS 33440-64-1|2-hydroxy-3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1,4-dihydronaphthalene-1,4-dione|2,2'-Bis(3-hydroxy-1,4-naphthoquinone)|2-hydroxy-3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)na...

General Information

Structure

Molecular Formula

C₂₀H₁₀O₆

Molecular Mass

346.2898

Exact Mass

346.04773804

Charge

InChI

InChI=1S/C20H10O6/c21-15-9-5-1-3-7-11(9)17(23)19(25)13(15)14-16(22)10-6-2-4-8-12(10)18(24)20(14)26/h1-8,25-26H

InChIKey

ISTBADQWZSTTOA-UHFFFAOYSA-N

Canonic Smiles

OC1=C(C2=C(O)C(=O)c3c(C2=O)cccc3)C(=O)c2c(C1=O)cccc2

Isomeric Smiles

O=C1C(=C(O)C(=O)c2c1cccc2)C1=C(C(=O)c2c(cccc2)C1=O)O

Calculated Properties

JChem

Acid pKa

4.492599

H Acceptors

H Donor

LogD (pH = 5.5)

0.3381863

LogD (pH = 7.4)

-1.7081172

Log P

1.3895583

Molar Refractivity

94.0112

Polarizability

34.20189

Polar Surface Area

108.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-hydroxy-3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1,4-dihydronaphthalene-1,4-dione

Synonyms

2,2'-Bis(3-hydroxy-1,4-naphthoquinone)2,2′-Bi(3-hydroxy-1,4-naphthoquinone)Lawsone dimer双-散沫花素指甲花醌二聚体Bi-lawsone2,2-Bi(3-hydroxy-1,4-naphthoquinone)

IUPAC Traditional name

2-hydroxy-3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Product Information

Purity

98%

Empirical Formula (Hill Notation)

C20H10O6

Physical Property

Melting Point

250 °C (dec.)(lit.)

249-251°C dec.

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC name

2-hydroxy-3-(3-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-1,4-dihydronaphthalene-1,4-dione

Synonyms

2,2'-Bis(3-hydroxy-1,4-naphthoquinone)2,2′-Bi(3-hydroxy-1,4-naphthoquinone)Lawsone dimer双-散沫花素指甲花醌二聚体Bi-lawsone2,2-Bi(3-hydroxy-1,4-naphthoquinone)

IUPAC Traditional name

2-hydroxy-3-(3-hydroxy-1,4-dioxonaphthalen-2-yl)naphthalene-1,4-dione

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Properties

Product Information

Purity

98%

Empirical Formula (Hill Notation)

C20H10O6

Physical Property

Melting Point

250 °C (dec.)(lit.)

249-251°C dec.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:75247