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908844-46-2 molecular structure
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{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}(ethyl)amine

ChemBase ID: 174725
Molecular Formular: C21H26ClN3O
Molecular Mass: 371.90364
Monoisotopic Mass: 371.17644015
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(c1c(n2)cc(cc1)Cl)NC(C)CCCNCC)OC
Canonical SMILES:
CCNCCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C
InChI:
InChI=1S/C21H26ClN3O/c1-4-23-11-5-6-14(2)24-21-17-9-7-15(22)12-20(17)25-19-10-8-16(26-3)13-18(19)21/h7-10,12-14,23H,4-6,11H2,1-3H3,(H,24,25)
InChIKey:
PLRMAPKCAIMEDG-UHFFFAOYSA-N

Cite this record

CBID:174725 http://www.chembase.cn/molecule-174725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}(ethyl)amine
IUPAC Traditional name
{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}(ethyl)amine
Synonyms
N4-(6-Chloro-2-methoxy-9-acridinyl)-N1-ethyl-1,4-pentanediamine
Monodesethyl Quinacrine, Dihydrochloride
CAS Number
908844-46-2
PubChem SID
164230635
PubChem CID
45039956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M538000 external link Add to cart
PubChem 45039956 external link
Data Source Data ID Price
TRC
M538000 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.49535862  LogD (pH = 7.4) 0.53867596 
Log P 4.411681  Molar Refractivity 108.9211 cm3
Polarizability 44.4466 Å3 Polar Surface Area 46.18 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
>200°C (dec.) expand Show data source
Storage Condition
-20°C Freezer 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 - M538000 external link
A metabolite of Quinacrine, an antimalarial compound.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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