(5S,8E,10E,12R,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid

• ChemBase ID: 153534
• Molecular Formular: C20H32O4
• Molecular Mass: 336.46568
• Monoisotopic Mass: 336.2300595
• SMILES: CCCCC/C=C/C[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
• Canonical SMILES: CCCCC/C=C/C[C@H](/C=C/C=C/C=C[C@H](CCCC(=O)O)O)O
• InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6+,14-10+,15-11?/t18-,19-/m1/s1
• InChIKey: VNYSSYRCGWBHLG-RHYQVYOISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,8E,10E,12R,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
• IUPAC Traditional name: (5S,8E,10E,12R,14E)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
• Synonyms: trans-6-Leukotriene B4 solution

Database IDs

• CAS Number: 71652-82-9
• PubChem SID: 162247673
• PubChem CID: 71311673

CALCULATED PROPERTIES

• Acid pKa: 4.646345
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2158768
• LogD (pH = 7.4): 1.4384097
• Log P: 4.125549
• Molar Refractivity: 102.985 cm^3
• Polarizability: 38.347828 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1170
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~95%
• Concentration: ~100 μg/mL in ethanol
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C20H32O4

DETAILS

Sigma Aldrich - L1017

Packaging
Packaged under Argon.