4-{3-[bis(4-fluorophenyl)methoxy]propyl}-1H-imidazole hydrochloride

• ChemBase ID: 155567
• Molecular Formular: C19H19ClF2N2O
• Molecular Mass: 364.8167664
• Monoisotopic Mass: 364.11539736
• SMILES: c1cc(ccc1C(c1ccc(cc1)F)OCCCc1c[nH]cn1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)OCCCc1nc[nH]c1.Cl
• InChI: InChI=1S/C19H18F2N2O.ClH/c20-16-7-3-14(4-8-16)19(15-5-9-17(21)10-6-15)24-11-1-2-18-12-22-13-23-18;/h3-10,12-13,19H,1-2,11H2,(H,22,23);1H
• InChIKey: LCHACRBDLUKTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[bis(4-fluorophenyl)methoxy]propyl}-1H-imidazole hydrochloride
• IUPAC Traditional name: 4-{3-[bis(4-fluorophenyl)methoxy]propyl}-1H-imidazole hydrochloride
• Synonyms: 3-(1H-Imidazol-4-yl)propyl di(p-fluorophenyl)methyl ether hydrochloride

Database IDs

• MDL Number: MFCD01860869
• PubChem SID: 24278500; 162249705
• PubChem CID: 11957588

CALCULATED PROPERTIES

• Acid pKa: 14.585535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2700536
• LogD (pH = 7.4): 4.0541162
• Log P: 4.1318154
• Molar Refractivity: 88.8403 cm^3
• Polarizability: 33.62531 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble7 mg/mL; H2O: >4 mg/mL; methanol: soluble50 mg/mL
• Apperance: pale gray powder

Safety Information

• German water hazard class: 3

Pharmacology Properties

• Gene Information: human ... HRH3(11255)

Product Information

• Empirical Formula (Hill Notation): C19H18F2N2O · HCl

DETAILS

Sigma Aldrich - I160

Biochem/physiol Actions
H3 histamine receptor antagonist.