3-(3-Methyl-2-thienyl)acrylic acid

Base Information

• Chemical Name: 3-(3-Methyl-2-thienyl)acrylic acid
• CAS No.: 77741-66-3
• Molecular Formula: C₈H₈O₂S
• Molecular Weight: 168.216
• Hs Code.: 29339900
• European Community (EC) Number: 664-209-4
• UNII: 85623DMP6I
• Nikkaji Number: J1.396.859D
• ChEMBL ID: CHEMBL1651770
• Mol file: 77741-66-3.mol

Synonyms:3-(3-methyl-2-thienyl)acrylic acid;CP 20107;CP-20,107

Chemical Property of 3-(3-Methyl-2-thienyl)acrylic acid

Chemical Property:

• Vapor Pressure: 0.000423mmHg at 25°C
• Boiling Point: 302.9°C at 760 mmHg
• Flash Point: 137°C
• PSA: 65.54000
• Density: 1.286g/cm³
• LogP: 2.15430
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.02450067
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

99%, ^*data from raw suppliers

(E)-3-(3-methylthiophen-2-yl)acrylicacid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(SC=C1)C=CC(=O)O
• Isomeric SMILES: CC1=C(SC=C1)/C=C/C(=O)O
• Uses: (2E)-3-(3-Methyl-2-thienyl)-2-propenoic Acid is used in the synthesis of (E)-4-(4-acrylamidophenoxy)-N-methylpicolinamide conjugates as potential anticancer agents.

Technology Process of 3-(3-Methyl-2-thienyl)acrylic acid

There total 5 articles about 3-(3-Methyl-2-thienyl)acrylic 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: 91.0%

3-methyl-2-thiophenecarboxaldehdye (5834-16-2,699531-50-5) + malonic acid (141-82-2) → (E)-3-(3-methyl-thien-2-yl)-2-propenoic acid (102696-70-8,77741-66-3)

Guidance literature:

With piperidine; pyridine; at 100 ℃; for 16h;

Reference yield: 31.0%

3-methyl-2-thiophenecarboxaldehdye (5834-16-2,699531-50-5) + malonic acid (141-82-2) → 2-(3-methyl-thiophen-2-ylmethylene)-malonic acid + (E)-3-(3-methyl-thien-2-yl)-2-propenoic acid (102696-70-8,77741-66-3)

Guidance literature:

With ammonium acetate; In ethanol; for 12h; Heating;

DOI:10.1007/s11176-005-0377-9

Reference yield:

3-methyl-2-thiophenecarboxaldehdye (5834-16-2,699531-50-5) → (E)-3-(3-methyl-thien-2-yl)-2-propenoic acid (102696-70-8,77741-66-3)

Guidance literature:

Multi-step reaction with 2 steps

1: NaH / tetrahydrofuran

2: H₂O

With water; sodium hydride; In tetrahydrofuran;

upstream raw materials:

3-methyl-2-thiophenecarboxaldehdye

malonic acid

ethyl (E)-3-(3-methyl-2-thiophenyl)acrylate

Downstream raw materials:

<3-(3-Methyl-2-thienyl)propenoyl(phenyl)methylene>triphenylphosphorane

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