Desethyl chloroquine

CAT: 0127-BUP17493-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP17493-01Size:1 mg

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CAS Number

1476-52-4

Synonyms

Monodesethylchloroquine , N-deethylchloroquine

Purity

=98%

Smiles

ClC=1C=CC=2C(=NC=CC2NC(C)CCCNCC)C1

Chemical Information

(+-)-Desethylchloroquine

Desethylchloroquine is an aminoquinoline.

CAS Number	1476-52-4
PubChem CID	95478
IUPAC Name	4-N-(7-chloroquinolin-4-yl)-1-N-ethylpentane-1,4-diamine
Molecular Formula	C16H22ClN3
Molecular Weight	291.82
XLogP	3.8
Topological Polar Surface Area	37
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Heavy Atom Count	20
Formal Charge	0
Complexity	274

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

CAS: 1476-52-4

CID: 95478

Formula: C16H22ClN3

MW: 291.82

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	291.82
XLogP3	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	291.1502254
Monoisotopic Mass	291.1502254
Topological Polar Surface Area	37 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	274
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP17107-01	Chloroquine
OR1036709	Chloroquine Sulfate
BUP17400-01	Chloroquine phosphate
BUP02436-01	Didesethyl chloroquine
BISN0106-01	Chloroquine diphosphate
OR1075413	Desethyl sildenafil
BUP20436	N-Desethyl Sunitinib
OR1034261-01	N-Desethyl amodiaquine
BUP02654-01	O-Desethyl Dapagliflozin
BUP20365-01	N-Desethyl Sunitinib hydrochloride

Catalog	Name
MBS5766478	Desethyl chloroquine
HY-135811S1-01	Desethyl chloroquine-d5
TRC-D288737-10MG	Desethyl Chloroquine-d4
AR-C02464-01	Desethyl Chloroquine HBr
HY-135811R	Desethyl chloroquine (Standard)
AR-C02469-01	Desethyl Hydroxy Chloroquine
XJA91276-01	Desethyl chloroquine (diphosphate)
T11001L	Desethyl chloroquine diphosphate
HY-135811AR-01	Desethyl chloroquine (diphosphate) (Standard)
T11001L1-01	N-Desethyl Chloroquine Hydrochloride