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81-64-1 molecular structure
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1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 103509
Molecular Formular: C14H8O4
Molecular Mass: 240.21092
Monoisotopic Mass: 240.04225874
SMILES and InChIs

SMILES:
Oc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1
Canonical SMILES:
Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O
InChI:
InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H
InChIKey:
GUEIZVNYDFNHJU-UHFFFAOYSA-N

Cite this record

CBID:103509 http://www.chembase.cn/molecule-103509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
quinizarin
1,4-dihydroxy-9,10-dihydroanthracene-9,10-dione
Synonyms
1,4-DIHYDROXYANTHRAQUINONE
Quinizarin
Solvent Orange 86
1,4-dihydroxyanthracene-9,10-dione
Quinizarin
C.I. 58050
1,4-Dihydroxy-anthraquinone
1,4-Dihydroxyanthraquinone
Pigment Violet 12
QUINIZARIN
1,4-Dihydroxyanthraquinone
Chinizarin
1,4-dihydroxy-9,10-anthracenedione
1,4-二羟基蒽醌
醌茜
透明橙 G
1,4-二羟基蒽醌
CAS Number
81-64-1
EC Number
201-368-7
MDL Number
MFCD00001209
Beilstein Number
1914036
Merck Index
148064
PubChem SID
24899334
24863338
162091329
PubChem CID
6688
CHEBI ID
37487
CHEMBL
17594
Chemspider ID
6433
Wikipedia Title
1,4-Dihydroxyanthraquinone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.476592  H Acceptors
H Donor LogD (pH = 5.5) 3.6111207 
LogD (pH = 7.4) 3.576829  Log P 3.6115754 
Molar Refractivity 65.1128 cm3 Polarizability 24.523312 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Orange or red-brown crystalline powder expand Show data source
red-brown powder expand Show data source
Melting Point
195-198°C expand Show data source
195-200 °C expand Show data source
198–199 °C expand Show data source
198-199 °C(lit.) expand Show data source
Boiling Point
450 °C expand Show data source
ca 450°C expand Show data source
Flash Point
222°C(431°F) expand Show data source
Vapor Pressure
1 mmHg ( 196.7 °C) expand Show data source
Vapor Density
8.3 (vs air) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
CB6600000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Mechanism of Action
Immunosuppressor expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
96% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤1.0% expand Show data source
Biological Source
Constit. of the roots of Galium sinaicum and Rubia tinctorum expand Show data source
Application(s)
Antiviral activity against the human cytomegalovirus ("HCMV") expand Show data source
Empirical Formula (Hill Notation)
C14H8O4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212015 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02152009 external link
C.I. 58050
Crystalline
Sigma Aldrich - Q906 external link
Packaging
5, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Aldrich Library of NMR Spectra, 2nd edn., 1983, 2, 91A, (nmr)
  • • Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 87A, (ir)
  • • Green, A., J.C.S., 1926, 1428
  • • Org. Synth., Coll. Vol., 1, 1932, 464
  • • Kozlov, V.V. et al., Zh. Obshch. Khim., 1959, 29, 3450-3455; J. Gen. Chem. USSR (Engl. Transl.), 1959, 29, 3412-3417, (di-Ac)
  • • Kido, H. et al., Anal. Chim. Acta, 1960, 23, 116, (ir)
  • • Bloom, S.M. et al., Tet. Lett., 1963, 1993, (pmr)
  • • Holme, A., Acta Chem. Scand., 1967, 21, 1679, (detn, B)
  • • Idris, K.A. et al., Egypt. J. Chem., 1973, 67, (uv)
  • • Khanapure, S.P. et al., J.O.C., 1987, 52, 5685, (deriv, synth, pmr, cmr, ir)
  • • El-Gamal, A.A. et al., Phytochemistry, 1995, 40, 245, (isol)
  • • Sigma-Aldrich Library of Stains, Dyes and Indicators, 606
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DMH000
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PATENTS

PATENTS

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INTERNET

INTERNET

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