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bulaquine , CAS No.79781-00-3

COA

Grade & Purity:

Moligand™

Cas Number: 79781-00-3
Molecular Weight: 369.46
PubChem CID: 9831444

In stock

Item Number

B608249

Grouped product items
SKU	Size	Availability	Price	Qty
B608249-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,334.90
B608249-25mg	25mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,001.90

View related series

Parasite (997)

Basic Description

Synonyms	(3Z)-3-[1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]ethylidene]oxolan-2-one \| CDRI 80/53 \| Bulaquine [INN] \| Compound 80/53 \| N'-(3-Acetyl-4,5-dihydro-2-furanyl)-N(4)-(6-methoxy-8-quinolyl)-1,4-pentanediamine \| Q27290262 \| UNII-TSQ6U39Q3G \| BULAQUINE
Specifications & Purity	Moligand™
Grade	Moligand™

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Quinolines and derivatives
    - Subclass Aminoquinolines and derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Aminoquinolines and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Aminoquinolines and derivatives
Alternative Parents	Methoxyanilines Anisoles Secondary alkylarylamines Alkyl aryl ethers Pyridines and derivatives Gamma butyrolactones Vinylogous amides Tetrahydrofurans Enoate esters Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkylamines Enamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Aminoquinoline - Methoxyaniline - Anisole - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Gamma butyrolactone - Pyridine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tetrahydrofuran - Amino acid or derivatives - Carboxylic acid ester - Lactone - Oxacycle - Azacycle - Carboxylic acid derivative - Secondary amine - Secondary aliphatic amine - Enamine - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(3Z)-3-[1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]ethylidene]oxolan-2-one
INCHI	InChI=1S/C21H27N3O3/c1-14(6-4-9-22-15(2)18-8-11-27-21(18)25)24-19-13-17(26-3)12-16-7-5-10-23-20(16)19/h5,7,10,12-14,22,24H,4,6,8-9,11H2,1-3H3/b18-15-
InChIKey	ADCOUXIGWFEYJP-SDXDJHTJSA-N
Smiles	CC(CCCNC(=C1CCOC1=O)C)NC2=C3C(=CC(=C2)OC)C=CC=N3
Isomeric SMILES	CC(CCCN/C(=C\1/CCOC1=O)/C)NC2=C3C(=CC(=C2)OC)C=CC=N3
PubChem CID	9831444
Molecular Weight	369.46

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	369.500 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	369.205 Da
Monoisotopic Mass	369.205 Da
Topological Polar Surface Area	72.500 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	537.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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