2-Methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid

Base Information

• Chemical Name: 2-Methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid
• CAS No.: 75987-08-5
• Molecular Formula: C16H15 N O2
• Molecular Weight: 253.301
• Hs Code.: 2933399090
• UNII: BHN2L91IVP
• Wikidata: Q27274666
• ChEMBL ID: CHEMBL27829
• Mol file: 75987-08-5.mol

Synonyms:(E)-3-(4-(3-pyridlymethyl)phenyl)-2-methylacrylic acid;2-methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid;2-methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid, sodium salt, (E)-isomer;2-propenoic acid, 2-methyl-3-(4-(3-pyridinylmethyl)phenyl)-, hydrochloride;3-(4-(3-pyridylmethyl)phenyl)-2-methyl-2-propenoic acid;beta-(4-(2-carboxy-1-propenyl)benzyl)pyridine;OKY 1555;OKY 1580;OKY 1581;OKY-1581;sodium (E)-3-(4-(3-pyridylmethyl)phenyl)-2-methylacrylate

Chemical Property of 2-Methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid

Chemical Property:

• Vapor Pressure: 1.93E-08mmHg at 25°C
• Boiling Point: 437.9°C at 760 mmHg
• Flash Point: 218.6°C
• PSA: 50.19000
• Density: 1.183g/cm³
• LogP: 3.16030
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 253.110278721
• Heavy Atom Count: 19
• Complexity: 330

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC1=CC=C(C=C1)CC2=CN=CC=C2)C(=O)O
• Isomeric SMILES: C/C(=C\C1=CC=C(C=C1)CC2=CN=CC=C2)/C(=O)O

Technology Process of 2-Methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid

There total 7 articles about 2-Methyl-3-(4-(3-pyridinylmethyl)phenyl)-2-propenoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

(E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]acrylic acid ethyl ester (75986-35-5) → (E)-3-<4-(3-pyridylmethyl)phenyl>-2-methylacrylic acid (75987-08-5)

Guidance literature:

With sodium hydroxide; In ethanol; for 1h; Ambient temperature;

DOI:10.1021/jm00142a006

Reference yield:

3-chloromethylpyridinium chloride (6959-48-4) → (E)-3-<4-(3-pyridylmethyl)phenyl>-2-methylacrylic acid (75987-08-5)

Guidance literature:

Multi-step reaction with 4 steps

1: 44 percent / tetrahydrofuran / 2 h / Ambient temperature

2: 1 N HCl / 1 h / Ambient temperature

3: 1.) NaH / 1.) THF, RT, 10 min, 2.) THF, RT, 1 h

4: 2 N NaOH / ethanol / 1 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; sodium hydride; In tetrahydrofuran; ethanol;

DOI:10.1021/jm00142a006

Reference yield:

4-Pyridin-3-ylmethyl-benzaldehyde (75986-15-1) → (E)-3-<4-(3-pyridylmethyl)phenyl>-2-methylacrylic acid (75987-08-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 1.) THF, RT, 10 min, 2.) THF, RT, 1 h

2: 2 N NaOH / ethanol / 1 h / Ambient temperature

With sodium hydroxide; sodium hydride; In ethanol;

DOI:10.1021/jm00142a006

upstream raw materials:

(E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]acrylic acid ethyl ester

3-chloromethylpyridinium chloride

4-Pyridin-3-ylmethyl-benzaldehyde

4-(diethoxymethyl)phenylmagnesium bromide

Refernces

• 1、 -. "Pyridine derivatives". . . Retrieved 2008/06/13.