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128-94-9 molecular structure
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1,8-diamino-4,5-dihydroxy-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 158567
Molecular Formular: C14H10N2O4
Molecular Mass: 270.2402
Monoisotopic Mass: 270.06405681
SMILES and InChIs

SMILES:
c1cc(c2c(c1N)C(=O)c1c(ccc(c1C2=O)O)N)O
Canonical SMILES:
Oc1ccc(c2c1C(=O)c1c(O)ccc(c1C2=O)N)N
InChI:
InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)10-6(16)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15-16H2
InChIKey:
SJHHHHHQWQOCDQ-UHFFFAOYSA-N

Cite this record

CBID:158567 http://www.chembase.cn/molecule-158567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-diamino-4,5-dihydroxy-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
1,8-diamino-4,5-dihydroxyanthracene-9,10-dione
Synonyms
1,8-Diamino-4,5-dihydroxyanthraquinone
CAS Number
128-94-9
EC Number
204-921-0
MDL Number
MFCD00053072
PubChem SID
162252703
PubChem CID
31419

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D15006 external link Add to cart Please log in.
Data Source Data ID
PubChem 31419 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.008685  H Acceptors
H Donor LogD (pH = 5.5) 3.2523313 
LogD (pH = 7.4) 3.2526438  Log P 3.2537236 
Molar Refractivity 74.5136 cm3 Polarizability 26.83318 Å3
Polar Surface Area 126.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
RTECS
CB6482000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C14H10N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D15006 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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