(2E)-but-2-enedioic acid 2-(3-{bis[(2H7)propan-2-yl]amino}-1-phenylpropyl)-4-(hydroxymethyl)phenyl 2-methylpropanoate

• ChemBase ID: 168950
• Molecular Formular: C30H41NO7
• Molecular Mass: 527.64904
• Monoisotopic Mass: 527.28830266
• SMILES: c1cc(cc(c1OC(=O)C(C)C)C(CCN(C(C)C)C(C)C)c1ccccc1)CO.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.OCc1ccc(c(c1)C(c1ccccc1)CCN(C(C)C)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: MWHXMIASLKXGBU-WLHGVMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enedioic acid 2-(3-{bis[(^2H₇)propan-2-yl]amino}-1-phenylpropyl)-4-(hydroxymethyl)phenyl 2-methylpropanoate
• IUPAC Traditional name: fumaric acid 2-{3-[bis(^2H₇)propan-2-ylamino]-1-phenylpropyl}-4-(hydroxymethyl)phenyl 2-methylpropanoate
• Synonyms: 2-Methylpropanoic Acid 2-[rac-3-[Bis(1-methylethyl-d7)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl Ester (2E)-2-Butenedioate; SMP 8272-d14; SPM 907-d14; rac Fesoterodine-d14 Fumarate

Database IDs

• CAS Number: 1185237-08-4
• PubChem SID: 162263082
• PubChem CID: 46781572

CALCULATED PROPERTIES

• Acid pKa: 14.983366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2074366
• LogD (pH = 7.4): 2.650366
• Log P: 5.698895
• Molar Refractivity: 124.0848 cm^3
• Polarizability: 48.53328 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Beige Solid
• Melting Point: 65-71°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - F321302

A labelled muscarinic receptor antagonist for the treatment of Lower Urininary Tract Symptoms (LUTS).

REFERENCES

• Rogers, D., et al.: Pharmacotherapy, 20, 1092 (2000)
• Praharaj, S., et al.: J. Psychopharmacology, 19, 426 (2000)