(2Z)-but-2-enedioic acid; 4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole

• ChemBase ID: 312702
• Molecular Formular: C20H22N2O6
• Molecular Mass: 386.39848
• Monoisotopic Mass: 386.14778643
• SMILES: C(=O)(c1ccc(cc1)OCCCc1nc[nH]c1)C1CC1.C(=O)(/C=C\C(=O)O)O
• Canonical SMILES: O=C(c1ccc(cc1)OCCCc1nc[nH]c1)C1CC1.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C16H18N2O2.C4H4O4/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: RLQFKEYRALXXEJ-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; 4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole
• IUPAC Traditional name: 4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole; maleic acid
• Synonyms: Ciproxifan

Database IDs

• CAS Number: 184025-19-2

CALCULATED PROPERTIES

• Polarizability: 29.548162 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.585167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5044147
• LogD (pH = 7.4): 2.2884722
• Log P: 2.3661673
• Molar Refractivity: 76.8228 cm^3

PROPERTIES

Pharmacology Properties

• Target: Histamine Receptor

Product Information

• Salt Data: Maleate