Desethylamodiaquine

CAT: 0862-GE5475-10mgSize: 10 mgDry Ice: NoHazardous: No

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CAT#:0862-GE5475-10mgSize:10 mg

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CAS Number

79352-78-6

HS Code

2845901000

Molecular Formula

C18H18ClN3O

Molecular Weight

327.81

Storage Conditions

+20°C

Hazardous Class

Not hazardous

Chemical Information

Desethylamodiaquine

metabolite of amodiaquine

CAS Number	79352-78-6
PubChem CID	122068
IUPAC Name	4-[(7-chloroquinolin-4-yl)amino]-2-(ethylaminomethyl)phenol
Molecular Formula	C18H18ClN3O
Molecular Weight	327.8
XLogP	2.3
Topological Polar Surface Area	57.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	23
Formal Charge	0
Complexity	370

SMILES

CCNCC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O

InChI

InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)

InChIKey

VRXFDHAGFYWGHT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 79352-78-6

CID: 122068

Formula: C18H18ClN3O

MW: 327.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	327.8
XLogP3	2.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	327.1138399
Monoisotopic Mass	327.1138399
Topological Polar Surface Area	57.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	370
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RG-A261421-01	Desethylamodiaquine
BISC1011-01	Desethylamodiaquine-[2H5]
sc-300421	Desethylamodiaquine-ethyl-d5