(5Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

• ChemBase ID: 131737
• Molecular Formular: C20H32O5
• Molecular Mass: 352.46508
• Monoisotopic Mass: 352.22497412
• SMILES: CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
• Canonical SMILES: CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
• InChI: InChI=1S/C20H32O5/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/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1
• InChIKey: CUJMXIQZWPZMNQ-XYYGWQPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
• IUPAC Traditional name: PGEM
• Synonyms: 13,14-Dihydro-15-ketoprostaglandin E2 solution; 13,14-二氢-15-酮前列腺素 E2 溶液

Database IDs

• CAS Number: 363-23-5
• MDL Number: MFCD00135217
• PubChem SID: 162226014
• PubChem CID: 5280711

CALCULATED PROPERTIES

• Acid pKa: 4.254432
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.371473
• LogD (pH = 7.4): 0.6430929
• Log P: 3.6387851
• Molar Refractivity: 97.4444 cm^3
• Polarizability: 37.889194 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: -13 °C; 8.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1173; 1231
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38-40; 11-36-66-67
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H319-H336; H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P261-P280-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 1173 3/PG 2; UN 1231 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Storage Temperature: -20°C

Product Information

• Concentration: 10 mg/mL in methyl acetate
• Shipped in: dry ice