(10-Methoxy-4H-benzo(4,5)cyclohepta(1,2-b)thiophene-4-ylidene)acetic acid

Base Information

• Chemical Name: (10-Methoxy-4H-benzo(4,5)cyclohepta(1,2-b)thiophene-4-ylidene)acetic acid
• CAS No.: 128439-98-5
• Molecular Formula: C₁₆H₁₂O₃S
• Molecular Weight: 284.335
• Mol file: 128439-98-5.mol

Synonyms:(10-methoxy-4H-benzo(4,5)cyclohepta(1,2-b)thiophene-4-ylidene)acetic acid;10-MBCTYA;IX 207,887;IX 207-887;IX-207,887;IX-207-887

Chemical Property of (10-Methoxy-4H-benzo(4,5)cyclohepta(1,2-b)thiophene-4-ylidene)acetic acid

Chemical Property:

• Vapor Pressure: 7.91E-10mmHg at 25°C
• Boiling Point: 475°C at 760 mmHg
• Flash Point: 241.1°C
• PSA: 74.77000
• Density: 1.37g/cm³
• LogP: 3.72230
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 284.05071541
• Heavy Atom Count: 20
• Complexity: 455

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=CC=CC=C2C(=CC(=O)O)C3=C1SC=C3
• Isomeric SMILES: COC1=CC2=CC=CC=C2/C(=C\C(=O)O)/C3=C1SC=C3

Technology Process of (10-Methoxy-4H-benzo(4,5)cyclohepta(1,2-b)thiophene-4-ylidene)acetic acid

There total 18 articles about (10-Methoxy-4H-benzo(4,5)cyclohepta(1,2-b)thiophene-4-ylidene)acetic 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: 83.0%

[10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene]-acetic acid methyl ester (98320-26-4) → IX-207 887 (98320-24-2,128439-98-5)

Guidance literature:

With sodium hydroxide; In methanol; for 1h; Heating;

DOI:10.1002/hlca.19940770208

Reference yield: 76.0%

methyl (10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-ylidene)acetate (98320-27-5) → (E)-(10-methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)acetic acid (98320-25-3,128439-98-5)

Guidance literature:

With sodium hydroxide; In ethanol; Heating;

DOI:10.1002/hlca.19900730507

Reference yield:

6-Methoxy-7H-benzocyclohepten-7-on (6322-85-6) → IX-207 887 (98320-24-2,128439-98-5)

Guidance literature:

Multi-step reaction with 7 steps

1: 90 percent / (iPr)2NH, 8.5percent BuLi / tetrahydrofuran; hexane / -70 deg C, 30 min, then 0 deg C, 90 min

2: 1.) 57percent 3-chloroperbenzoic acid / 1.) CH₂Cl₂, -25 deg C, 30 min, then 0 deg C, 3 h, 2.) toluol, reflux, 1 h

3: 80percent NaH / tetrahydrofuran / 2 h / 25 °C

4: 56 percent / 80percent NaH / tetrahydrofuran / 5 h / 0 - 5 °C

5: oxalic acid / acetone / 2 h / Heating

6: 46 percent / BF₃*Et₂O / ethyl acetate / 0.75 h / -20 - -5 °C

7: 83 percent / 30percent NaOH / methanol / 1 h / Heating

With sodium hydroxide; n-butyllithium; boron trifluoride diethyl etherate; oxalic acid; sodium hydride; diisopropylamine; 3-chloro-benzenecarboperoxoic acid; In tetrahydrofuran; methanol; hexane; ethyl acetate; acetone;

DOI:10.1002/hlca.19940770208

upstream raw materials:

[10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene]-acetic acid methyl ester

6-Methoxy-7H-benzocyclohepten-7-on

8-Methoxy-7-oxo-7H-benzocyclohepten-5-essigsaeure-methylester

(E)-<7-<(Formylmethyl)thio>-8-methoxy-5H-benzocyclohepten-5-yliden>essigsaeure-methylester