7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid

• ChemBase ID: 104058
• Molecular Formular: C20H34O6
• Molecular Mass: 370.48036
• Monoisotopic Mass: 370.23553881
• SMILES: CCCCCC(=O)CCC1C(O)CC(O)C1CC(=O)CCCCC(=O)O
• Canonical SMILES: CCCCCC(=O)CCC1C(O)CC(C1CC(=O)CCCCC(=O)O)O
• InChI: InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h16-19,23-24H,2-13H2,1H3,(H,25,26)
• InChIKey: KBHLXKOKUVJZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
• IUPAC Traditional name: 7-[3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]-6-oxoheptanoic acid
• Synonyms: (9α,11α)-9,11-dihydroxy-6,15-dioxoprosta-1-oic acid; 6,15-DIKETO-13,14-DIHYDRO PROSTAGLANDIN F1α

Database IDs

• CAS Number: 63983-53-9
• PubChem SID: 162091059
• PubChem CID: 4596253

CALCULATED PROPERTIES

• Acid pKa: 4.099273
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7928371
• LogD (pH = 7.4): -0.8921224
• Log P: 2.2072732
• Molar Refractivity: 98.0048 cm^3
• Polarizability: 38.78403 Å^3
• Polar Surface Area: 111.9 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 - 02154301

((9α,11α)-9,11-dihydroxy-6,15- dioxoprosta-1-oic acid) Purity: 99% Colorless viscous oil, supplied in methyl acetate.