N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine; phosphoric acid

• ChemBase ID: 261948
• Molecular Formular: C15H24N3O5P
• Molecular Mass: 357.341921
• Monoisotopic Mass: 357.14535751
• SMILES: P(=O)(O)(O)O.c1(c2c(cc(c1)OC)cccn2)NC(CCCN)C
• Canonical SMILES: OP(=O)(O)O.NCCCC(Nc1cc(OC)cc2c1nccc2)C
• InChI: InChI=1S/C15H21N3O.H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;(H3,1,2,3,4)
• InChIKey: RKFFPTPBADAVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine; phosphoric acid
• IUPAC Traditional name: phosphoric acid; primaquine
• Synonyms: N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine; phosphoric acid

Database IDs

• MDL Number: MFCD01457187
• PubChem SID: 164317858
• PubChem CID: 359247

CALCULATED PROPERTIES

• Acid pKa: 17.10915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3967301
• LogD (pH = 7.4): -0.96040577
• Log P: 1.642921
• Molar Refractivity: 78.5149 cm^3
• Polarizability: 31.37844 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%