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| CAS No.: | 157283-68-6 |
|---|---|
| Name: | Travoprost |
| Molecular Structure: | |
|
|
|
| Formula: | C26H35F3O6 |
| Molecular Weight: | 500.55 |
| Synonyms: | 5-Heptenoicacid,7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-,1-methylethyl ester, (5Z)- (9CI);5-Heptenoic acid,7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-butenyl]cyclopentyl]-,1-methylethyl ester, [1R-[1a(Z),2b(1E,3R*),3a,5a]]-;AL 6221;Travatan; |
| EINECS: | 682-028-9 |
| Density: | 1.245 g/cm3 |
| Boiling Point: | 584.8 °C at 760 mmHg |
| Flash Point: | 307.5 °C |
| Appearance: | colorless oil |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 11-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 1170 3/PG 2 |
| PSA: | 96.22000 |
| LogP: | 4.42740 |
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Chemistry
IUPAC Name: Propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
Molecular Formula: C26H35F3O6
Molecular Weight: 500.5477 g/mol
The Molecular Structure of Travoprost (CAS NO.157283-68-6):
Index of Refraction: 1.547
Molar Refractivity: 127.52 cm3
Molar Volume: 401.9 cm3
Surface Tension: 41.6 dyne/cm
Density: 1.245 g/cm3
Flash Point: 307.5 °C
Enthalpy of Vaporization: 91.91 kJ/mol
Boiling Point: 584.8 °C at 760 mmHg
Vapour Pressure: 1.61E-14 mmHg at 25 °C
Storage Temp. −20 °C
XLogP3-AA: 4.1
H-Bond Donor: 3
H-Bond Acceptor: 9
Rotatable Bond Count: 13
Exact Mass: 500.238573
MonoIsotopic Mass: 500.238573
Topological Polar Surface Area: 96.2
Heavy Atom Count: 35
Canonical SMILES: CC(C)OC(=O)CCCC=CCC1C(CC(C1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O
Isomeric SMILES: CC(C)OC(=O)CCC/C=C/C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC=C2)C(F)(F)F)O)O)O
InChI: InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+/t19-,21-,22-,23+,24-/m1/s1
InChIKey: MKPLKVHSHYCHOC-JPVYXPJZSA-N
Product Categories: Prostaglandins;Chiral Reagents;Intermediates & Fine Chemicals;Pharmaceuticals
Uses
Travoprost (CAS NO.157283-68-6) can be used for controlling the progression of glaucoma or ocular hypertension, by reducing intraocular pressure.
Safety Profile
Hazard Codes: 
F,
Xi
Risk Statements: 11-36/37/38
R11:Highly flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 16-26-36
S16:Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
RIDADR: UN 1170 3/PG 2
WGK Germany: 1
Specification
Travoprost (CAS NO.157283-68-6) is also named as (((1R)-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester ; (1R-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))-7-(3,5-Dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-5-heptenoic acid, 1-methylethyl ester ; (Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((1E,3R)-3-hydroxy-4-((alpha,alpha,alpha-trifluoro-m-isopropyl-tolyl)oxy)-1-butenyl)cyclopentyl)-5-heptenoate ; 5-Heptenoic acid, 7-(3,5-dihydroxy-2-(3-hydroxy-4-(3-(trifluoromethyl)phenoxy)-1-butenyl)cyclopentyl)-, 1-methylethyl ester, (1R-(1alpha(Z),2beta(1E,3R*),3alpha,5alpha))- ; AL-6221 ; AL6221 ; Travatan ; Travatan Z ; UNII-WJ68R08KX9 . Travoprost (CAS NO.157283-68-6) is colorless oil.