7-[3-hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid

• ChemBase ID: 104056
• Molecular Formular: C20H36O5
• Molecular Mass: 356.49684
• Monoisotopic Mass: 356.25627425
• SMILES: CCCCCC(O)CCC1C(O)CC(=O)C1CCCCCCC(=O)O
• Canonical SMILES: CCCCCC(CCC1C(O)CC(=O)C1CCCCCCC(=O)O)O
• InChI: InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)
• InChIKey: DPOINJQWXDTOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid
• IUPAC Traditional name: 7-[3-hydroxy-2-(3-hydroxyoctyl)-5-oxocyclopentyl]heptanoic acid
• Synonyms: (11α,15(S)-11,15-dihydroxy-9-oxoprosta-1-oic acid); PGE; 13,14-DIHYDROPROSTAGLANDIN E1

Database IDs

• CAS Number: 19313-28-1
• PubChem SID: 162091870
• PubChem CID: 1428

CALCULATED PROPERTIES

• Acid pKa: 4.3044815
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.572855
• LogD (pH = 7.4): 0.83347887
• Log P: 3.793206
• Molar Refractivity: 97.355896 cm^3
• Polarizability: 38.67774 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -98 °C
• Boiling Point: 55 - 57 °C at 1013 hPa
• Flash Point: -10 °C (closed cup and DIN 51755)
• Auto Ignition Point: 455 °C (DIN 51794)
• Vapor Pressure: 217 hPa at 20 °C
• Vapor Density: 2.8 (air = 1)

Safety Information

• Storage Condition: -20°C
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1231
• Hazard Class: 3
• Packing Group: II
• Australian Hazchem: 2YE
• Risk Statements: R:11-36-66-67
• Safety Statements: S:16-26-29-33
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02154291

((11α,15(S)-11,15-dihydroxy- 9-oxoprosta-1-oic acid) (PGE) Purity: >99% Light yellow oil, supplied in methyl acetate.