{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}diethylamine dihydrate dihydrochloride

• ChemBase ID: 103508
• Molecular Formular: C23H36Cl3N3O3
• Molecular Mass: 508.90924
• Monoisotopic Mass: 507.18222507
• SMILES: O.O.Cl.Cl.CCN(CC)CCCC(C)Nc1c2cc(OC)ccc2nc2cc(Cl)ccc12
• Canonical SMILES: CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC.O.O.Cl.Cl
• InChI: InChI=1S/C23H30ClN3O.2ClH.2H2O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23;;;;/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26);2*1H;2*1H2
• InChIKey: RZFNKJVCPDLQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}diethylamine dihydrate dihydrochloride
• IUPAC Traditional name: quinacrine dihydrate dihydrochloride
• Synonyms: Atabrine dihydrochloride; Mepacrine dihydrochloride; 6-Chloro-9-((4-(diethylamino)-1-methylbutyl) amino)-2-methoxyacridine dihydrochloride; Acrichine; Chemiochin; Erion; Malaricida; Mecryl; Methoquine; QUINACRINE; N4-(6-chloro-2-methoxyacridin-9-yl)-N1,N1-diethylpentane-1,4-diamine dihydrochloride dihydrate

Database IDs

• CAS Number: 69-05-6
• EC Number: 200-700-8
• PubChem SID: 162090397
• PubChem CID: 2725002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9949434E-4
• LogD (pH = 7.4): 1.3863823
• Log P: 5.151537
• Molar Refractivity: 118.9644 cm^3
• Polarizability: 48.14002 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 248-250°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AR7875000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-36/37/38
• Safety Statements: S:25-26-36/37/39

Product Information

• Salt Data: 2 HCl, 2 H2O

DETAILS

MP Biomedicals - 02152004

Dihydrochloride
Crystalline
Dihydrate
Fluorescent probe with acetylcholine-activated synaptic membranes.
Also a monoamine oxidase inhibitor.