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CAS No.: | 112665-43-7 |
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Name: | Seratrodast |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C22H26O4 |
Molecular Weight: | 354.446 |
Synonyms: | Benzeneheptanoicacid, z-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-,(?à)-;7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid;A 73001;AA 2414;ABT 001;Abbott 73001;Bronica; |
EINECS: | 692-169-8 |
Density: | 1.14 g/cm3 |
Melting Point: | 118-120 °C |
Boiling Point: | 522.3 °C at 760 mmHg |
Flash Point: | 283.8 °C |
Appearance: | pale orange solid |
Hazard Symbols: | Xi |
Risk Codes: | R36/37/38 |
PSA: | 71.44000 |
LogP: | 4.61000 |
Conditions | Yield |
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Stage #1: 1,4-dimethoxy-2,3,5-trimethyl-benzene; C13H19NO2 With sodium nitrate; aluminum isopropoxide at 47℃; for 2h; Stage #2: With dipotassium peroxodisulfate; sodium sulfate at 55℃; for 0.833333h; Stage #3: With niobium(V) oxide for 3.6h; Temperature; | 99.2% |
7-(2-hydroxy-3,4,6-trimethylphenyl)-7-phenylheptanoic acid
seratrodast
Conditions | Yield |
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With ammonium hydroxide In water; acetonitrile | 94.1% |
Trimethylhydroquinone
boron trifluoride diethyl etherate
7-hydroxy-7-phenylheptanoic acid
seratrodast
Conditions | Yield |
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With iron(III) chloride In tetrahydrofuran; water; toluene | 73% |
Conditions | Yield |
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Stage #1: 2,3,5-Trimethyl-1,4-benzoquinone; phenyl-2-oxocanone With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate at 20℃; for 0.5h; Stage #2: With hafnium tetrakis(trifluoromethanesulfonate) at 40℃; for 6h; | 46% |
7-(2,5-Dihydroxy-3,4,6-trimethyl-phenyl)-7-phenyl-heptanoic acid
seratrodast
Conditions | Yield |
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With iron(III) chloride In tetrahydrofuran for 0.5h; Ambient temperature; Yield given; | |
With iron(III) chloride In tetrahydrofuran at 25℃; for 0.5h; Inert atmosphere; |
ethyl 6-(chloroformyl)hexanoate
seratrodast
Conditions | Yield |
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Multi-step reaction with 5 steps 1: AlCl3 / 2 h / 90 °C 2: NaBH4 / methanol / 0.5 h / 0 °C 3: 95 percent / 2.5 N NaOH / tetrahydrofuran / 3 h / 70 °C 4: boron trifluoride etherate / toluene / 2 h / 60 °C 5: aq. FeCl3 / tetrahydrofuran / 0.5 h / Ambient temperature View Scheme |
7-ethoxy-7-oxoheptanoic acid
seratrodast
Conditions | Yield |
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Multi-step reaction with 6 steps 1: 98 percent / SOCl2 / CH2Cl2 / 2 h / 50 °C 2: AlCl3 / 2 h / 90 °C 3: NaBH4 / methanol / 0.5 h / 0 °C 4: 95 percent / 2.5 N NaOH / tetrahydrofuran / 3 h / 70 °C 5: boron trifluoride etherate / toluene / 2 h / 60 °C 6: aq. FeCl3 / tetrahydrofuran / 0.5 h / Ambient temperature View Scheme |
ethyl 7-oxo-7-phenylheptanoate
seratrodast
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: NaBH4 / methanol / 0.5 h / 0 °C 2: 95 percent / 2.5 N NaOH / tetrahydrofuran / 3 h / 70 °C 3: boron trifluoride etherate / toluene / 2 h / 60 °C 4: aq. FeCl3 / tetrahydrofuran / 0.5 h / Ambient temperature View Scheme |
7-hydroxy-7-phenyl-heptanoic acid ethyl ester
seratrodast
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 95 percent / 2.5 N NaOH / tetrahydrofuran / 3 h / 70 °C 2: boron trifluoride etherate / toluene / 2 h / 60 °C 3: aq. FeCl3 / tetrahydrofuran / 0.5 h / Ambient temperature View Scheme |
7-hydroxy-7-phenylheptanoic acid
seratrodast
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: boron trifluoride etherate / toluene / 2 h / 60 °C 2: aq. FeCl3 / tetrahydrofuran / 0.5 h / Ambient temperature View Scheme |
Molecular structure of Seratrodast (CAS NO.112665-43-7) is:
Product Name: Seratrodast
CAS Registry Number: 112665-43-7
IUPAC Name: 7-phenyl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
Molecular Weight: 354.43944 [g/mol]
Molecular Formula: C22H26O4
XLogP3-AA: 4.4
H-Bond Donor: 1
H-Bond Acceptor: 4
Melting point: 118-120 °C
Density: 1.14 g/cm3
Flash Point: 283.8 °C
Enthalpy of Vaporization: 83.77 kJ/mol
Boiling Point: 522.3 °C at 760 mmHg
Vapour Pressure: 9.74E-12 mmHg at 25°C
Surface Tension: 45.2 dyne/cm
Other Registry Number: 103186-19-2
Product Categories: API;Heterocyclic Compounds;Intermediates & Fine Chemicals;Pharmaceuticals
Seratrodast (CAS NO.112665-43-7) is a thromboxane receptor antagonist used primarily in the treatment of asthma.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
monkey | LD | oral | > 2gm/kg (2000mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 38, Pg. 394, 1996. |
mouse | LD50 | intraperitoneal | 1100mg/kg (1100mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 953, 1995. | |
mouse | LD50 | oral | 1520mg/kg (1520mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 953, 1995. | |
mouse | LD50 | subcutaneous | > 5gm/kg (5000mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 953, 1995. | |
rat | LD50 | intraperitoneal | 1350mg/kg (1350mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 953, 1995. | |
rat | LD50 | oral | 3750mg/kg (3750mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 953, 1995. | |
rat | LD50 | subcutaneous | > 5gm/kg (5000mg/kg) | Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 26, Pg. 953, 1995. |
Seratrodast , its cas register number is 112665-43-7. It also can be called (+-)-7-(3,5,6-Trimethyl-1,4-benzoquinon-2-yl)-7-phenylheptanoic acid ; (+-)-2,4,5-Trimethyl-3,6-dioxo-zeta-phenyl-1,4-cyclohexadiene-1-heptanoic acid ; Benzeneheptanoic acid, zeta-(2,4,5-trimethyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-, (+-)- .It is a pale orange solid.