4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol hydrate hydrochloride

• ChemBase ID: 157727
• Molecular Formular: C20H25Cl2N3O2
• Molecular Mass: 410.3374
• Monoisotopic Mass: 409.13238242
• SMILES: CCN(CC)Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl.O.Cl
• Canonical SMILES: CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC.O.Cl
• InChI: InChI=1S/C20H22ClN3O.ClH.H2O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19;;/h5-12,25H,3-4,13H2,1-2H3,(H,22,23);1H;1H2
• InChIKey: AOFIMJMWPZOPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)methyl]phenol hydrate hydrochloride
• IUPAC Traditional name: amodiaquine hydrate hydrochloride
• Synonyms: 4-([7-Chloro-4-quinolinyl]amino)-2-([diethylamino]methyl)phenol; Amodiaquin dihydrochloride dihydrate; 4-(7-氯-4-喹啉氨基)-2-([二乙胺基]甲基)苯酚; 氨酚喹 二盐酸盐 二水合物

Database IDs

• CAS Number: 6398-98-7
• EC Number: 200-706-0
• MDL Number: MFCD00078857
• PubChem SID: 24890694; 162251864
• PubChem CID: 16218886

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.124549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25545564
• LogD (pH = 7.4): 2.2423055
• Log P: 3.7630057
• Molar Refractivity: 103.2911 cm^3
• Polarizability: 40.890427 Å^3
• Polar Surface Area: 48.39 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C20H22ClN3O · 2HCl · 2H2O