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Dabequin

CAT: 0931-T31178-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T31178-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56548-51-7
Target
Others, Parasite
Related Pathways
Others, Microbiology/Virology
Bioactivity
Dabequin is a derivative of aminoquinoline. It is said to have pharmacological activity against Plasmodium fukiparum.
Smiles
O=P(O)(O)O.CCN(CC)CCNC1=C2C=C3C=CC=CC3=CC2=NC=C1.O=P(O)(O)O
Molecular Formula
C19H29N3O8P2
Molecular Weight
489.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dabequin

4-amino substituted benzoquinoline

CAS Number56548-51-7
PubChem CID124331
IUPAC NameN-benzo[g]quinolin-4-yl-N',N'-diethylethane-1,2-diamine;phosphoric acid
Molecular FormulaC19H29N3O8P2
Molecular Weight489.4
Topological Polar Surface Area184
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity378
SMILES
CCN(CC)CCNC1=CC=NC2=CC3=CC=CC=C3C=C12.OP(=O)(O)O.OP(=O)(O)O
InChI
InChI=1S/C19H23N3.2H3O4P/c1-3-22(4-2)12-11-21-18-9-10-20-19-14-16-8-6-5-7-15(16)13-17(18)19;2*1-5(2,3)4/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,20,21);2*(H3,1,2,3,4)
InChIKey
NRIPPNSZXMSXSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dabequin
CAS: 56548-51-7
CID: 124331
Formula: C19H29N3O8P2
MW: 489.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight489.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass489.14298889
Monoisotopic Mass489.14298889
Topological Polar Surface Area184 Ų
Heavy Atom Count32
Formal Charge0
Complexity378
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19194850-01Dabequin
HY-122385Dabequin (phosphate)

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