phosphoric acid; {4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine

• ChemBase ID: 105747
• Molecular Formular: C18H29ClN3O4P
• Molecular Mass: 417.867321
• Monoisotopic Mass: 417.15842073
• SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC
• InChI: InChI=1S/C18H26ClN3.H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H3,1,2,3,4)
• InChIKey: AEUAEICGCMSYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphoric acid; {4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine
• IUPAC Traditional name: chloroquine; phosphoric acid
• Synonyms: Chloroquinone Phosphate; CHLOROQUINE DIPHOSPHATE SALT

Database IDs

• CAS Number: 50-63-5
• EC Number: 200-055-2
• PubChem SID: 162092958
• PubChem CID: 83818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7626644
• LogD (pH = 7.4): 0.87859994
• Log P: 3.933881
• Molar Refractivity: 96.423 cm^3
• Polarizability: 38.081703 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: VB2450000

DETAILS

MP Biomedicals - 02193919

Diphosphate Salt
Crystalline