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2475-45-8 molecular structure
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1,4,5,8-tetraamino-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 104950
Molecular Formular: C14H12N4O2
Molecular Mass: 268.27068
Monoisotopic Mass: 268.09602564
SMILES and InChIs

SMILES:
Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
Canonical SMILES:
O=C1c2c(N)ccc(c2C(=O)c2c1c(N)ccc2N)N
InChI:
InChI=1S/C14H12N4O2/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4H,15-18H2
InChIKey:
JSFUMBWFPQSADC-UHFFFAOYSA-N

Cite this record

CBID:104950 http://www.chembase.cn/molecule-104950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,5,8-tetraamino-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
1,4,5,8-tetraaminoanthracene-9,10-dione
Synonyms
Disperse Blue 1
1,4,5,8-Tetraaminoanthraquinone
DISPERSE BLUE 1
CAS Number
2475-45-8
EC Number
219-603-7
MDL Number
MFCD00001225
Beilstein Number
925672
PubChem SID
162091764
24852909
PubChem CID
17190
Color Index Number
64500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1933157  LogD (pH = 7.4) 2.2028794 
Log P 2.2030022  Molar Refractivity 79.9526 cm3
Polarizability 27.87423 Å3 Polar Surface Area 138.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 607 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
CB0540000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
45-38-41-43 expand Show data source
R:38-41-43-45 expand Show data source
Safety Statements
53-45 expand Show data source
S:45-53 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H317-H318-H350 expand Show data source
GHS Precautionary statements
P201-P280-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Purity
Dye Content ~35% expand Show data source
Grade
for microscopy expand Show data source
Compostion
Dye content, 30% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C14H12N4O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157875 external link
C.I. 64500
Dye content: ~ 35%
Sigma Aldrich - 21648 external link
Other Notes
Dye standard for the assay of allergy-inducing dyes in textiles1,2
Sigma Aldrich - 215643 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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