2-(1-benzothiophen-4-yl)acetic acid

• ChemBase ID: 247732
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: c12c(CC(=O)O)cccc1scc2
• Canonical SMILES: OC(=O)Cc1cccc2c1ccs2
• InChI: InChI=1S/C10H8O2S/c11-10(12)6-7-2-1-3-9-8(7)4-5-13-9/h1-5H,6H2,(H,11,12)
• InChIKey: IFOMXIGWQFOYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-4-yl)acetic acid
• IUPAC Traditional name: 1-benzothiophen-4-ylacetic acid
• Synonyms: 2-(1-benzothiophen-4-yl)acetic acid

Database IDs

• MDL Number: MFCD00152865
• PubChem SID: 164303642
• PubChem CID: 75833

CALCULATED PROPERTIES

• Acid pKa: 5.007651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8738867
• LogD (pH = 7.4): 0.12348324
• Log P: 2.4870188
• Molar Refractivity: 50.7057 cm^3
• Polarizability: 20.676722 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.444

Product Information

• Purity: 95%