(6E,8E,10E,14E,17E)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid

• ChemBase ID: 131512
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: CC/C=C/C/C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)O)O)O
• Canonical SMILES: CC/C=C/C/C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)O)O)O
• InChI: InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3+,8-7+,9-6+,14-10+,15-11+
• InChIKey: BISQPGCQOHLHQK-RUEGXZCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6E,8E,10E,14E,17E)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid
• IUPAC Traditional name: 5,12-DiHEPE
• Synonyms: ([5S,12R]-Dihydroxy-[6Z,8E,10E,14Z,17Z]-eicosapentaenoic acid; Leukotriene B5

Database IDs

• CAS Number: 80445-66-5
• MDL Number: MFCD00065877
• PubChem SID: 24896513; 162225790
• PubChem CID: 5312988

CALCULATED PROPERTIES

• Acid pKa: 4.646345
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.853955
• LogD (pH = 7.4): 1.076488
• Log P: 3.763627
• Molar Refractivity: 104.1016 cm^3
• Polarizability: 38.107464 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 13
• 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: -70°C

Product Information

• Purity: ≥97% (HPLC)
• Concentration: ~100 μg/mL in ethanol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - L9024

包装
Packaged under argon.