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Desethyl chloroquine

CAT: 0926-FD21174-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FD21174-01Size:1 mg
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CAS Number
1476-52-4
Synonyms
N4- (7-Chloro-4-quinolinyl) -N1-ethyl-1,4-pentanediamine; Deethylchloroquine; Monodeethylchloroquine
MDL Number
MFCD00871808
Smiles
CCNCCCC (C) NC1=C2C=CC (=CC2=NC=C1) Cl
Molecular Formula
C16H22ClN3
Molecular Weight
291.82 g/mol
Controlled
No

Chemical Information

(+-)-Desethylchloroquine

Desethylchloroquine is an aminoquinoline.

CAS Number1476-52-4
PubChem CID95478
IUPAC Name4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine
Molecular FormulaC16H22ClN3
Molecular Weight291.82
XLogP3.8
Topological Polar Surface Area37
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count20
Formal Charge0
Complexity274
SMILES
CCNCCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl
InChI
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)
InChIKey
MCYUUUTUAAGOOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (+-)-Desethylchloroquine
CAS: 1476-52-4
CID: 95478
Formula: C16H22ClN3
MW: 291.82
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight291.82
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass291.1502254
Monoisotopic Mass291.1502254
Topological Polar Surface Area37 Ų
Heavy Atom Count20
Formal Charge0
Complexity274
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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HY-135811A-01Desethyl chloroquine (diphosphate)
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HY-135811AR-01Desethyl chloroquine (diphosphate) (Standard)
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