N-[5-amino(4,4,5,5-2H4)pentan-2-yl]-7-chloroquinolin-4-amine

• ChemBase ID: 167227
• Molecular Formular: C14H18ClN3
• Molecular Mass: 263.76582
• Monoisotopic Mass: 263.11892527
• SMILES: c1c(cc2c(c1)c(ccn2)NC(CCCN)C)Cl
• Canonical SMILES: NCCCC(Nc1ccnc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C14H18ClN3/c1-10(3-2-7-16)18-13-6-8-17-14-9-11(15)4-5-12(13)14/h4-6,8-10H,2-3,7,16H2,1H3,(H,17,18)
• InChIKey: GYEDIFVVTRKXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-amino(4,4,5,5-^2H₄)pentan-2-yl]-7-chloroquinolin-4-amine
• IUPAC Traditional name: N-[5-amino(4,4,5,5-^2H₄)pentan-2-yl]-7-chloroquinolin-4-amine
• Synonyms: N4-(7-Chloro-4-quinolinyl)-1,4-pentanediamine-d4; 4-[(4-Amino-1-methylbutyl)amino]-7-chloroquinoline-d4; Bisdeethylchloroquine-d4; Bisdesethylchloroquine-d4; N,N-Dideethylchloroquine-d4; Didesethyl Chloroquine-d4

Database IDs

• CAS Number: 1215797-41-3
• PubChem SID: 162261360
• PubChem CID: 46781264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8346443
• LogD (pH = 7.4): -0.4311698
• Log P: 2.4046369
• Molar Refractivity: 76.8565 cm^3
• Polarizability: 30.69744 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Solid
• Melting Point: 139-140°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D440962

A labelled metabolite of Chloroquine.

REFERENCES

• Ohkuma, S., et al.: J. Cell. Biol., 90, 656 (1981)
• Araki, N., et al.: J. Biol. Chem., 267, 10211 (1981)
• Projean, D., et al.: Drug Metab. Dispos., 31, 748 (1981)
• Traebert, M., et al.: Eur. J. Pharmacol., 484, 41 (1981)