2-[(5E)-6-[4-(trifluoromethyl)phenyl]-4,11-dioxa-1,5-diazadodec-5-en-1-yl]butanedioic acid

• ChemBase ID: 177843
• Molecular Formular: C19H25F3N2O6
• Molecular Mass: 434.4068096
• Monoisotopic Mass: 434.16647119
• SMILES: c1cc(ccc1/C(=N/OCCNC(CC(=O)O)C(=O)O)/CCCCOC)C(F)(F)F
• Canonical SMILES: COCCCC/C(=N\OCCNC(C(=O)O)CC(=O)O)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O6/c1-29-10-3-2-4-15(13-5-7-14(8-6-13)19(20,21)22)24-30-11-9-23-16(18(27)28)12-17(25)26/h5-8,16,23H,2-4,9-12H2,1H3,(H,25,26)(H,27,28)/b24-15+
• InChIKey: NAYFERHDYLITGX-BUVRLJJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5E)-6-[4-(trifluoromethyl)phenyl]-4,11-dioxa-1,5-diazadodec-5-en-1-yl]butanedioic acid
• IUPAC Traditional name: 2-[(5E)-6-[4-(trifluoromethyl)phenyl]-4,11-dioxa-1,5-diazadodec-5-en-1-yl]butanedioic acid
• Synonyms: N-[2-[[(E)-[5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxy]ethyl]aspartic Acid; EP Impurity C; N-(2-Succinyl) Fluvoxamine

Database IDs

• CAS Number: 259526-43-7
• PubChem SID: 164233753
• PubChem CID: 71587680

CALCULATED PROPERTIES

• Acid pKa: 1.0190623
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.77810866
• LogD (pH = 7.4): -2.5591695
• Log P: 0.13555938
• Molar Refractivity: 100.5856 cm^3
• Polarizability: 38.39884 Å^3
• Polar Surface Area: 117.45 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S688800

Fluvoxamine impurity.

REFERENCES

• Wieling, J., et al.: J. Chromatogr., 635, 195 (1993)
• Hilhorst, M., et al.: J. Pharm. Biomed. Anal., 16, 1251 (1993)