prostaglandin I2 methyl ester
Basic information
- CAS
61799-74-4- Standard SMILES
CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C\CCCC(=O)OC)O[C@H]2C[C@H]1O- InChIKey
HEPKWABQTOCTFQ-DWLLSEBSSA-N- Molecular formula
- C21H34O5
- Average molar mass
- 366.5 g/mol
- Monoisotopic mass
- 366.24062418
Overview
RN given refers to (5Z,9alpha,11alpha,13E,15S)-isomer
Names & identifiers
- Preferred name
- prostaglandin I2 methyl ester
- IUPAC
- methyl (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
- English name
- PROSTAGLANDINS I2 METHYL ESTER
- Molecular formula
- C21H34O5
- Molecular weight
- 366.49
Names & synonyms
Prostaglandin I2 methyl esterPgi2 methyl ester61799-74-4RefChem:176624methyl (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoateProsta-5,13-dien-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, methyl ester, (5Z,9alpha,11alpha,13E,15S)-Prostaglandins 12 methyl esterPROSTAGLANDINS I2 METHYL ESTERProsta-5,13-dien-1-oic acid, 6,9-epoxy-11,15-dihydroxy-, methyl ester, (5Z,9α,11α,13E,15S)- (9CI)
Database identifiers
- CAS
61799-74-4- PubChem CID
- 6438554
- EC Number
- 636-383-1
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 499
Physicochemical properties
- Boiling point
- 491.381 · 491.381±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.167 · 1.167±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- pka
- 14.55 · 14.550±0.20(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H332
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 22 · 22-36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 22-36
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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