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2872-48-2 molecular structure
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1,4-diamino-2-methoxy-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 104953
Molecular Formular: C15H12N2O3
Molecular Mass: 268.26738
Monoisotopic Mass: 268.08479225
SMILES and InChIs

SMILES:
COc1cc(N)c2C(=O)c3c(cccc3)C(=O)c2c1N
Canonical SMILES:
COc1cc(N)c2c(c1N)C(=O)c1c(C2=O)cccc1
InChI:
InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3
InChIKey:
TUXJTJITXCHUEL-UHFFFAOYSA-N

Cite this record

CBID:104953 http://www.chembase.cn/molecule-104953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diamino-2-methoxy-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
disperse red 11
Synonyms
DISPERSE RED 11
1,4-diamino-2-methoxy-9,10-anthracenedione
CAS Number
2872-48-2
EC Number
220-703-8
PubChem SID
162092058
PubChem CID
17885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3986447  LogD (pH = 7.4) 2.4031255 
Log P 2.403183  Molar Refractivity 77.015 cm3
Polarizability 28.10708 Å3 Polar Surface Area 95.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
CB6485000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:22-27 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157881 external link
C.I. 62015
(1,4-Diamino-2-methoxyanthraquinone)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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