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Trityl Irbesartan

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Name

Trityl Irbesartan

EINECS 604-077-7
CAS No. 138402-10-5 Density 1.201 g/cm3
PSA 76.27000 LogP 8.46450
Solubility N/A Melting Point N/A
Formula C44H42N6O Boiling Point 834.612 °C at 760 mmHg
Molecular Weight 670.857 Flash Point 458.557 °C
Transport Information N/A Appearance White powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 138402-10-5 (Trityl Irbesartan) Hazard Symbols N/A
Synonyms

2-Butyl-3-[[4-[2-(2-trityl-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;

Article Data 13

Trityl Irbesartan Synthetic route

731851-41-5

3-[4-bromobenzyl]-2-n-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
Stage #1: 2-(N-triphenylmethyl-tetrazol-5-yl)-phenylboronic acid; palladium diacetate; triphenylphosphine In tetrahydrofuran; 1,2-dimethoxyethane at 20℃; for 0.666667h;
Stage #2: 3-[4-bromobenzyl]-2-n-butyl-1,3-diazaspiro[4.4]non-1-en-4-one With water; potassium carbonate In tetrahydrofuran; 1,2-dimethoxyethane at 20 - 80℃; for 3.5h; Heating / reflux;
90%
124750-51-2

N-(triephenylmethyl)-5-<4'-(bromomethyl)-biphenyl-2-yl>tetrazole

2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
In N,N-dimethyl-formamide for 0.0194444h; microwave irradiation;90%
1199814-94-2

2-(2-thienyl)-3-[2'-(1-trityl-1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1,3-diazaspiro[4.4]non-1-en-4-one

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
With hydrogen; Raney nickel In N,N-dimethyl-formamide at 20℃;88%
731851-41-5

3-[4-bromobenzyl]-2-n-butyl-1,3-diazaspiro[4.4]non-1-en-4-one

144873-97-2

2-(N-triphenylmethyl-tetrazol-5-yl)-phenylboronic acid

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
With potassium carbonate; palladium diacetate; triphenylphosphine In water; toluene at 95 - 100℃; for 3 - 4h; Product distribution / selectivity;80%
With caesium carbonate; palladium diacetate; triphenylphosphine In water; toluene at 95 - 100℃; for 3 - 4h; Product distribution / selectivity;80%
With potassium hydroxide; palladium diacetate; triphenylphosphine In water; toluene at 95 - 100℃; for 3 - 4h; Product distribution / selectivity;72%
15026-80-9

N-pentanoylaminocyclopentane-1-carboxylic acid

134603-82-0

1-(2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl)methanamine

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
Stage #1: N-pentanoylaminocyclopentane-1-carboxylic acid; 1-(2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl)methanamine With methanesulfonic acid In toluene at 20℃; for 48h; Heating / reflux;
Stage #2: With sodium hydroxide In water; ethyl acetate for 0.5h;
80%
Stage #1: N-pentanoylaminocyclopentane-1-carboxylic acid; 1-(2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl)methanamine With methanesulfonic acid In toluene at 20℃; for 48h; Heating / reflux;
Stage #2: With sodium hydrogencarbonate In water; ethyl acetate for 0.5h;
80%
894806-38-3

2-n-butyl-3-[4-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)benzyl]-1,3-diazaspiro[4.4]non-1-ene-4-one

143945-72-6

N-trityl-5-(2-bromophenyl)tetrazole

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
Stage #1: With triphenylphosphine; palladium diacetate In tetrahydrofuran at 20℃; for 0.5h;
Stage #2: 2-n-butyl-3-[4-(5,5-dimethyl-[1,3,2]dioxaborinan-2-yl)benzyl]-1,3-diazaspiro[4.4]non-1-ene-4-one; N-trityl-5-(2-bromophenyl)tetrazole With potassium phosphate In tetrahydrofuran for 48h; Product distribution / selectivity; Heating / reflux;
54%
With potassium phosphate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In tetrahydrofuran for 48h; Product distribution / selectivity; Heating / reflux;32%
745814-10-2

1-(1'-ethoxy)pentanaminylcyclopentent carboxylate

134603-82-0

1-(2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl)methanamine

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
acetic acid In toluene for 3h; Heating / reflux;50%
894806-37-2

4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenylboronic acid

143945-72-6

N-trityl-5-(2-bromophenyl)tetrazole

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
With potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In water; ethyl acetate; N,N-dimethyl-formamide; toluene at 85℃; for 48h; Product distribution / selectivity;50%
With sodium carbonate; tetrakis(triphenylphosphine) palladium(0) In ethanol; water; toluene for 5 - 6h; Suzuki Coupling; Heating / reflux;
With 1-(2,6-diisopropylphenyl)-3-(2-oxo-2-(2,4,6-tri-tert-butylphenylamino)ethyl)-1H-imidazol-3-ium bromide; palladium diacetate; potassium carbonate In water; N,N-dimethyl-formamide at 120℃; for 6h;
177219-40-8

1-(pentanoylamino)cyclopentanecarboxamide

124750-51-2

N-(triephenylmethyl)-5-<4'-(bromomethyl)-biphenyl-2-yl>tetrazole

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
With sodium hydroxide; potassium carbonate; tetra(n-butyl)ammonium hydrogensulfate In toluene at 50 - 90℃; for 4h;32%
With potassium hydroxide; tetra(n-butyl)ammonium hydrogensulfate In water; toluene at 90℃; for 1.5h;
745814-11-3

C13H23NO3

134603-82-0

1-(2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl)methanamine

138402-10-5

trityl irbesartan

Conditions
ConditionsYield
Stage #1: C13H23NO3 With 2,6-dimethylpyridine; oxalyl dichloride In toluene at 0℃; for 1h;
Stage #2: 1-(2'-(1-trityl-1H-tetrazol-5-yl)biphenyl-4-yl)methanamine In toluene at 0 - 20℃; for 1h;
30%

Trityl Irbesartan Specification

The Trityl Irbesartan, with the CAS registry number 138402-10-5,is also known as 2-Butyl-3-[[4-[2-(2-trityl-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one. It belongs to the product categories of Irbesartan. This chemical's molecular formula is C44H42N6O and molecular weight is 670.84. What's more,Its systematic name is 2-Butyl-3-{[2'-(1-trityl-1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one.

Physical properties about Trityl Irbesartan are:
(1)ACD/LogP:  10.351; (2)# of Rule of 5 Violations:  2; (3)ACD/LogD (pH 5.5):  10.35; (4)ACD/LogD (pH 7.4):  10.35; (5)ACD/BCF (pH 5.5):  1000000.00; (6)ACD/BCF (pH 7.4):  1000000.00; (7)ACD/KOC (pH 5.5):  10000000.00; (8)ACD/KOC (pH 7.4):  10000000.00; (9)#H bond acceptors:  7; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  11; (12)Index of Refraction:  1.662; (13)Molar Refractivity:  206.806 cm3; (14)Molar Volume:  558.613 cm3; (15)Surface Tension:  50.625 dyne/cm; (16)Density:  1.201 g/cm3; (17)Flash Point:  458.557 °C; (18)Enthalpy of Vaporization:  121.284 kJ/mol; (19)Boiling Point:  834.612 °C at 760 mmHg; (20)Vapour Pressure:  0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1N(\C(=N/C12CCCC2)CCCC)Cc3ccc(cc3)c8ccccc8c4nnnn4C(c5ccccc5)(c6ccccc6)c7ccccc7;
(2)Std. InChI:InChI=1S/C44H42N6O/c1-2-3-25-40-45-43(30-15-16-31-43)42(51)49(40)32-33-26-28-34(29-27-33)38-23-13-14-24-39(38)41-46-47-48-50(41)44(35-17-7-4-8-18-35,36-19-9-5-10-20-36)37-21-11-6-12-22-37/h4-14,17-24,26-29H,2-3,15-16,25,30-32H2,1H3;
(3)Std. InChIKey:IPEZQBALWLNRGH-UHFFFAOYSA-N.

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