{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(2H5)ethylamine

• ChemBase ID: 177264
• Molecular Formular: C23H30ClN3O
• Molecular Mass: 399.9568
• Monoisotopic Mass: 399.20774028
• SMILES: c1(ccc2c(c1)c(c1c(n2)cc(cc1)Cl)NC(CCCN(CC)CC)C)OC
• Canonical SMILES: CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC
• InChI: InChI=1S/C23H30ClN3O/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)
• InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(^2H₅)ethylamine
• IUPAC Traditional name: {4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(^2H₅)ethylamine
• Synonyms: N4-(6-Chloro-2-methoxy-9-acridinyl)-N1,N1-diethyl-d10-1,4-pentanediamine; 6-Chloro-9-[[4-(diethyl-d10-amino)-1-methylbutyl]amino]-2-methoxyacridine; Mepacrine-d10; rac Quinacrine-d10

Database IDs

• CAS Number: 1189976-99-5
• PubChem SID: 164233174
• PubChem CID: 45040311

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

• Apperance: Yellow Crystalline Solid
• Melting Point: 248-250°C

DETAILS

Toronto Research Chemicals - Q550600

Anthelmintic; antimalarial.

REFERENCES

• Cheruku, R.S., et al.: J. Med. Chem., 46, 3166 (2003)