Product Name

  • Name

    Methyl [E]-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate

  • EINECS
  • CAS No. 133791-17-0
  • Article Data2
  • CAS DataBase
  • Density 1.271 g/cm3
  • Solubility
  • Melting Point
  • Formula C28H22ClNO3
  • Boiling Point 659.7 °C at 760 mmHg
  • Molecular Weight 455.941
  • Flash Point 352.8 °C
  • Transport Information
  • Appearance White or almost white crystalline powder
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 133791-17-0 (Methyl [E]-2-[3-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]benzoate)
  • Hazard Symbols
  • Synonyms Methyl2-[3-[3-(2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl)benzoate;
  • PSA 56.26000
  • LogP 6.66070

Synthetic route

C17H11BrClN

C17H11BrClN

methyl 2-(3-oxopropane)benzoate
106515-77-9

methyl 2-(3-oxopropane)benzoate

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

Conditions
ConditionsYield
With pyrrolidine; tris-(dibenzylideneacetone)dipalladium(0); 2-(di-tert-butylphosphino)-1-(2-methoxyphenyl)-1H-pyrrole In N,N-dimethyl acetamide at 140℃; for 4h; Solvent; Reagent/catalyst; Molecular sieve; Inert atmosphere;75%
o-iodo-methyl-benzoic acid
610-97-9

o-iodo-methyl-benzoic acid

1‐[3‐(2‐(7-chloro‐2‐quinolinyl)vinyl)phenyl]‐2-propen-1-ol

1‐[3‐(2‐(7-chloro‐2‐quinolinyl)vinyl)phenyl]‐2-propen-1-ol

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

Conditions
ConditionsYield
Stage #1: o-iodo-methyl-benzoic acid; 1‐[3‐(2‐(7-chloro‐2‐quinolinyl)vinyl)phenyl]‐2-propen-1-ol With triethylamine In butan-1-ol at 96℃; for 8h;
Stage #2: With sodium formate In butan-1-ol at 75℃;
Stage #3: In water at 55℃; for 1h;
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester
142569-69-5

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester

Conditions
ConditionsYield
With C32H39BrMnN2O2P; potassium tert-butylate; hydrogen In methanol at 20℃; under 22502.3 Torr; for 16h; Glovebox; Autoclave; enantioselective reaction;99%
Stage #1: 2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester With borane-THF; (3aR)-1-methyl-3,3-diphenyl-tetrahydro-pyrrolo[1,2-c][1,3,2]oxazaborole In tetrahydrofuran; toluene at 10℃; for 2.66667h;
Stage #2: With hydrogenchloride In water at 20℃;		68.8%
With [iridium(dihydride)(chloride)((3,5-(tBu)2-C6H3)2P)(C17H10)NHCHC5H3N(CH3)]; potassium tert-butylate; hydrogen In methanol at 50℃; under 22502.3 - 24002.4 Torr; for 15h; Reagent/catalyst; Solvent; Pressure;n/a
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

-2-<3-<3-<2-(7-chloro-2-quinolinyl)ethenyl>phenyl>-3-hydroxypropyl>benzoic acid methyl ester
150026-72-5

-2-<3-<3-<2-(7-chloro-2-quinolinyl)ethenyl>phenyl>-3-hydroxypropyl>benzoic acid methyl ester

Conditions
ConditionsYield
With sodium formate; [N-[(1R,2R)-2-(amino-κN)-1,2-diphenylethyl]-4-methylbenzenesulfonamidato-κN]chloro[(1,2, 3,4,5,6-η)-1-methyl-4-(1-methylethyl)benzene]-ruthenium; Aliquat 336 In dichloromethane; water at 40℃; for 60h; Product distribution / selectivity; Inert atmosphere;89%
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

C27H18ClNO2

C27H18ClNO2

Conditions
ConditionsYield
With potassium tert-butylate In ethanol at 0℃; for 24h;85%
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

C27H20ClNO2

C27H20ClNO2

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: potassium tert-butylate; C52H67ClIrN2P; hydrogen / 20 - 30 °C / 15001.5 - 16501.7 Torr / Autoclave; Schlenk technique; Inert atmosphere
1.2: 0 - 50 °C
2.1: dmap; dicyclohexyl-carbodiimide / dichloromethane / 25 °C
View Scheme
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

C29H28ClNO3

C29H28ClNO3

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: potassium tert-butylate; C52H67ClIrN2P; hydrogen / 20 - 30 °C / 15001.5 - 16501.7 Torr / Autoclave; Schlenk technique; Inert atmosphere; Large scale
2: hydrogen / tetrahydrofuran / 25 - 35 °C / 4500.45 - 6000.6 Torr / Autoclave
3: potassium tert-butylate / 3 h / 50 °C
View Scheme
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

ethanol
64-17-5

ethanol

C27H22ClNO3

C27H22ClNO3

Conditions
ConditionsYield
Stage #1: 2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester; ethanol With C52H67ClIrN2P; potassium tert-butylate; hydrogen at 20 - 30℃; under 15001.5 - 16501.7 Torr; Autoclave; Schlenk technique; Inert atmosphere;
Stage #2: With water; sodium hydroxide In methanol at 0 - 50℃;		7.8 g
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

ethanol
64-17-5

ethanol

A

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester
142569-69-5

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester

B

C27H20ClNO2

C27H20ClNO2

C

C29H26ClNO3

C29H26ClNO3

Conditions
ConditionsYield
With C52H67ClIrN2P; hydrogen In dichloromethane at 30℃; under 11400.8 Torr; for 0.5h; enantioselective reaction;A n/a
B n/a
C n/a
...Expand
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

ethanol
64-17-5

ethanol

A

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester
142569-69-5

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester

B

C29H26ClNO3

C29H26ClNO3

Conditions
ConditionsYield
With C52H67ClIrN2P; potassium tert-butylate; hydrogen at 20 - 30℃; under 15001.5 - 16501.7 Torr; Autoclave; Schlenk technique; Inert atmosphere; Large scale; Overall yield = 94 %; Overall yield = 29.6 kg; enantioselective reaction;A n/a
B n/a
...Expand
2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester
133791-17-0

2-(3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoic acid methyl ester

ethanol
64-17-5

ethanol

A

C28H26ClNO3

C28H26ClNO3

B

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester
142569-69-5

2-[(3S)-3-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-hydroxypropyl]benzoic acid methyl ester

C

C29H26ClNO3

C29H26ClNO3

D

C29H28ClNO3

C29H28ClNO3

Conditions
ConditionsYield
With C52H67ClIrN2P; hydrogen at 70℃; under 11400.8 Torr; for 0.5h; enantioselective reaction;A n/a
B n/a
C n/a
D n/a
...Expand

Methyl 2-(3-{3-[2-(7-chloroquinolin-2-yl)vinyl]phenyl}-3-oxopropyl)benzoate Specification

The Benzoic acid,2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]-, methyl ester is an organic with the formula C28H22ClNO3. The systematic name of this product is methyl 2-(3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoate. With the CAS registry number 133791-17-0, it is also named as methyl 2-(3-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-oxopropyl)benzoate; 2-(3-{3-[(E)-2-(7-Chloro-quinolin-2-yl)-vinyl]-phenyl}-3-oxo-propyl)-benzoic acid methyl ester. It is white or almost white crystalline powder which is used as intermediates of Montelukast. In addition, this product must be stored in a seald container which should be placed in a cool and dry warehouse.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.32; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 8; (6)Index of Refraction: 1.679; (7)Molar Refractivity: 135.397 cm3; (8)Molar Volume: 358.563 cm3; (9)Polarizability: 53.676×10-24 cm3; (10)Surface Tension: 55.295 dyne/cm; (11)Enthalpy of Vaporization: 97.091 kJ/mol; (12)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. SMILES: O=C(OC)c1ccccc1CCC(=O)c2cccc(c2)\C=C\c3nc4cc(Cl)ccc4cc3; InChI: InChI=1/C28H22ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18H,12,16H2,1H3/b14-9+.

The Benzoic acid,2-[3-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-oxopropyl]-, methyl ester has many suppliers, such as Beijing Lunarsun Pharmaceutical Co., Ltd.; Jiangsu Wisdom Pharmaceutical Co., Ltd.; Nanjing Lanya Chemical Co., Ltd.; Nanjing Wisdompharm Chemical Co., Ltd. and Nantong Chem-land Co., Ltd.. The price of this product changes with the market.

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