(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(Z)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}oxane-2-carboxylic acid

• ChemBase ID: 165468
• Molecular Formular: C19H24F3NO8
• Molecular Mass: 451.3909696
• Monoisotopic Mass: 451.14540139
• SMILES: c1cc(ccc1/C(=N\O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)C(=O)O)/CCCCOC)C(F)(F)F
• Canonical SMILES: COCCCC/C(=N/O[C@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@H]1O)O)O)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H24F3NO8/c1-29-9-3-2-4-12(10-5-7-11(8-6-10)19(20,21)22)23-31-18-15(26)13(24)14(25)16(30-18)17(27)28/h5-8,13-16,18,24-26H,2-4,9H2,1H3,(H,27,28)/b23-12-/t13-,14-,15+,16-,18-/m1/s1
• InChIKey: JPYDOBKDIIBGEW-DLEMZZBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(Z)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}oxane-2-carboxylic acid
• IUPAC Traditional name: (2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(Z)-{5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}oxane-2-carboxylic acid
• Synonyms: Cellulose-DEAE, Diethylaminoethyl-cellulose; DEAE-Cellulose, (approx. 70% moisture content)

Database IDs

• CAS Number: 9013-34-7
• PubChem SID: 162259601
• PubChem CID: 71315222

CALCULATED PROPERTIES

• Acid pKa: 3.2509038
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -0.75451636
• LogD (pH = 7.4): -1.9421803
• Log P: 1.2527373
• Molar Refractivity: 98.7768 cm^3
• Polarizability: 38.36219 Å^3
• Polar Surface Area: 138.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D199050

A cellulose Ion-exchange adsorbent.