6-[(2-amino-2-carboxyethyl)sulfanyl]-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid

• ChemBase ID: 153393
• Molecular Formular: C23H34F3NO5S
• Molecular Mass: 493.5799696
• Monoisotopic Mass: 493.21097885
• SMILES: C(CCC(F)(F)F)C/C=C/C/C=C/C=C/C=C/C(C(CCCC(=O)O)O)SCC(C(=O)O)N
• Canonical SMILES: OC(=O)CCCC(C(SCC(C(=O)O)N)/C=C/C=C/C=C/C/C=C/CCCCC(F)(F)F)O
• InChI: InChI=1S/C23H34F3NO5S/c24-23(25,26)16-11-9-7-5-3-1-2-4-6-8-10-14-20(33-17-18(27)22(31)32)19(28)13-12-15-21(29)30/h2-6,8,10,14,18-20,28H,1,7,9,11-13,15-17,27H2,(H,29,30)(H,31,32)
• InChIKey: KOJLKTXOQDHBBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-amino-2-carboxyethyl)sulfanyl]-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• IUPAC Traditional name: 6-[(2-amino-2-carboxyethyl)sulfanyl]-20,20,20-trifluoro-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• Synonyms: (5S,6R)-5-Hydroxy-6-(S-cysteinyl)-(7E,9E,11Z,14Z)-20,20,20-trifluoroeicosatetraenoic acid; 20,20,20-Trifluoroleukotriene E4

Database IDs

• CAS Number: 131074-64-1
• MDL Number: MFCD00135267
• PubChem SID: 162247532; 24900397
• PubChem CID: 6018215

CALCULATED PROPERTIES

• Acid pKa: 2.38513
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.220019
• LogD (pH = 7.4): -0.5515544
• Log P: 2.211241
• Molar Refractivity: 128.403 cm^3
• Polarizability: 47.62234 Å^3
• Polar Surface Area: 120.85 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 17 °C; 63 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 7-16-23-45
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~98% (HPLC)
• Concentration: ~50 μg/mL in methanol: water (7:3) containing 17 mM acetate buffer adjusted to pH 5.4 with NH4OH
• Empirical Formula (Hill Notation): C23H34F3NO5S

DETAILS

Sigma Aldrich - T6661

Packaging
Packaged under Argon.