1-benzothiophene-3-carboxylic acid

• CAS: 5381-25-9
• Catalog Number: ACM5381259
• Category: Other Products
• Molecular Weight: 178.21g/mol
• Molecular Formula: C9H6O2S
• IUPAC Name: 1-benzothiophene-3-carboxylic acid
• Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)C(=O)O
• InChI: InChI=1S/C9H6O2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H,10,11)
• InChI Key: DRBLTQNCQJXSNU-UHFFFAOYSA-N
• Complexity: 193
• Covalently-Bonded Unit Count: 1
• Exact Mass: 178.008851g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 12
• Monoisotopic Mass: 178.008851g/mol
• Rotatable Bond Count: 1
• XLogP3: 2.6

Synthetic Use

Upstream Synthesis Route 1

• 1128-05-8

• 5381-25-9

Reference: [1]Journal of the American Chemical Society,1950,vol. 72,p. 4433,4435
[2]Journal of Medicinal Chemistry,2003,vol. 46,p. 2446 - 2455

Downstream Synthesis Route 1

• 5381-25-9

• 7342-82-7

Reference: [1] Chemical Science, 2018, vol. 9, # 15, p. 3860 - 3865

Downstream Synthesis Route 2

• 67-56-1
• 5381-25-9

• 22913-25-3

Reference: [1]Synlett,2004,p. 1113 - 1116
[2]Journal fur praktische Chemie (Leipzig 1954),1933,vol. <2> 138,p. 109,116
[3]Patent: EP2923573,2015,A1 .Location in patent: Paragraph 0222; 0223

* For details of the synthesis route, please refer to the original source to ensure accuracy.