Home > Compound List > Compound details
89991-52-6 molecular structure
click picture or here to close

1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione

ChemBase ID: 166288
Molecular Formular: C18H19N3O5
Molecular Mass: 357.36056
Monoisotopic Mass: 357.13247072
SMILES and InChIs

SMILES:
c1(ccc(c2c1C(=O)c1c(C2=O)c(ccc1NCCNCCO)N)O)O
Canonical SMILES:
OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)N
InChI:
InChI=1S/C18H19N3O5/c19-9-1-2-10(21-6-5-20-7-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,20-24H,5-8,19H2
InChIKey:
NBSLQRRHRCDIHJ-UHFFFAOYSA-N

Cite this record

CBID:166288 http://www.chembase.cn/molecule-166288.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione
IUPAC Traditional name
1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
Synonyms
1-Amino-5,8-dihydroxy-4-[[2-[(2-hydroxyethyl)amino]ethyl]amino]-9,10-anthracenedione
Mitoxantrone Impurity A
Des[2-[(2-Hydroxyethyl)amino]ethyl] Mitoxantrone(Mitoxantrone Impurity A)
CAS Number
89991-52-6
PubChem SID
162260421
PubChem CID
13276605

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290005 external link Add to cart
PubChem 13276605 external link
Data Source Data ID Price
TRC
D290005 external link Add to cart Please log in.
Data Source Data ID
PubChem 13276605 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.719584  H Acceptors
H Donor LogD (pH = 5.5) -0.49990565 
LogD (pH = 7.4) 1.0239211  Log P 2.1780155 
Molar Refractivity 99.0237 cm3 Polarizability 36.347885 Å3
Polar Surface Area 144.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Dark Blue Solid expand Show data source
Melting Point
>300°C expand Show data source
Storage Condition
Refrigerator, under inert atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D290005 external link
An impurity of the anticancer agent Mitoxantrone (M373425) used in immunosuppresion studies.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wang, S. et al.: Int. J. Immunopharmacol., 9, 733 (1987)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle