N-{4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-2H4)pentyl}-2-hydroxyacetamide

• ChemBase ID: 167233
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: c1c(ccc2c1nccc2NC(CCCNC(=O)CO)C)Cl
• Canonical SMILES: OCC(=O)NCCCC(Nc1ccnc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11(3-2-7-19-16(22)10-21)20-14-6-8-18-15-9-12(17)4-5-13(14)15/h4-6,8-9,11,21H,2-3,7,10H2,1H3,(H,18,20)(H,19,22)
• InChIKey: MJFOIOWFYPCSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-^2H₄)pentyl}-2-hydroxyacetamide
• IUPAC Traditional name: N-{4-[(7-chloroquinolin-4-yl)amino](1,1,2,2-^2H₄)pentyl}-2-hydroxyacetamide
• Synonyms: 4-(4’-Glycolamidyl-1’-methyl-3,4-d4-butylamino)-7-chloroquinoline; Didesethyl Chloroquine Hydroxyacetamide-d4

Database IDs

• CAS Number: 1216956-86-3
• PubChem SID: 162261366
• PubChem CID: 46781268

CALCULATED PROPERTIES

• Acid pKa: 13.6311035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.19090632
• LogD (pH = 7.4): 1.1735537
• Log P: 1.4062355
• Molar Refractivity: 88.0025 cm^3
• Polarizability: 34.65795 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethylformamide; Methanol
• Apperance: Pale Brown Solid (Foam)

DETAILS

Toronto Research Chemicals - D440982

An intermediate in the preparation of labelled Cletoquine Oxalate