(2E)-but-2-enedioic acid; 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide

• ChemBase ID: 131787
• Molecular Formular: C24H28ClN3O6
• Molecular Mass: 489.94862
• Monoisotopic Mass: 489.16666331
• SMILES: COc1cc(c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl)N.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.COc1cc(N)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl
• InChI: InChI=1S/C20H24ClN3O2.C4H4O4/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;5-3(6)1-2-4(7)8/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: BCVIWCRZYPHHMQ-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid; 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide
• IUPAC Traditional name: clebopride; fumaric acid
• Synonyms: 4-(4-Amino-5-chloro-2-methoxybenzamido)-1-benzylpiperidine; Clebopride maleate salt

Database IDs

• CAS Number: 84370-95-6
• MDL Number: MFCD00079080
• PubChem SID: 162226064; 24893045
• PubChem CID: 16219167

CALCULATED PROPERTIES

• Acid pKa: 14.6116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5436344
• LogD (pH = 7.4): 1.1857698
• Log P: 2.4162889
• Molar Refractivity: 106.0652 cm^3
• Polarizability: 40.124176 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95%