CAS No.112665-43-7,Seratrodast Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112665-43-7
Name:	Seratrodast
Article Data:	8

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

Synthetic route

: 4537-09-1
1,4-dimethoxy-2,3,5-trimethyl-benzene

: C13H19NO2

: 112665-43-7
seratrodast

Conditions

Conditions	Yield
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%

potassium nitrosodisulfonate (Fremy's salt): potassium nitrosodisulfonate (Fremy's salt)

: 148989-82-6
7-(2-hydroxy-3,4,6-trimethylphenyl)-7-phenylheptanoic acid

: 112665-43-7
seratrodast

Conditions

Conditions	Yield
With ammonium hydroxide In water; acetonitrile	94.1%

: 700-13-0
Trimethylhydroquinone

: 109-63-7
boron trifluoride diethyl etherate

: 103187-18-4
7-hydroxy-7-phenylheptanoic acid

: 112665-43-7
seratrodast

Conditions

Conditions	Yield
With iron(III) chloride In tetrahydrofuran; water; toluene	73%

...Expand

: 935-92-2
2,3,5-Trimethyl-1,4-benzoquinone

: phenyl-2-oxocanone

: 112665-43-7
seratrodast

Conditions

Conditions	Yield
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%

: 148989-73-5
7-(2,5-Dihydroxy-3,4,6-trimethyl-phenyl)-7-phenyl-heptanoic acid

: 112665-43-7
seratrodast

Conditions

Conditions	Yield
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;

: 14794-32-2
ethyl 6-(chloroformyl)hexanoate

: 112665-43-7
seratrodast

Conditions

Conditions	Yield
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

: 33018-91-6
7-ethoxy-7-oxoheptanoic acid

: 112665-43-7
seratrodast

Conditions

Conditions	Yield
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

: 112665-41-5
ethyl 7-oxo-7-phenylheptanoate

: 112665-43-7
seratrodast

Conditions

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

: 112665-42-6
7-hydroxy-7-phenyl-heptanoic acid ethyl ester

: 112665-43-7
seratrodast

Conditions

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

: 103187-18-4
7-hydroxy-7-phenylheptanoic acid

: 112665-43-7
seratrodast

Conditions

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

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Chemistry

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

Uses

Seratrodast (CAS NO.112665-43-7) is a thromboxane receptor antagonist used primarily in the treatment of asthma.

Toxicity Data With Reference

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.

Specification

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.