4-(1-benzothiophen-3-yl)butanoic acid

• ChemBase ID: 237256
• Molecular Formular: C12H12O2S
• Molecular Mass: 220.28748
• Monoisotopic Mass: 220.05580062
• SMILES: s1cc(c2c1cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCc1csc2c1cccc2
• InChI: InChI=1S/C12H12O2S/c13-12(14)7-3-4-9-8-15-11-6-2-1-5-10(9)11/h1-2,5-6,8H,3-4,7H2,(H,13,14)
• InChIKey: NHPNSMHPYFWPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzothiophen-3-yl)butanoic acid
• IUPAC Traditional name: 4-(1-benzothiophen-3-yl)butanoic acid
• Synonyms: 4-(1-benzothiophen-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD11204118
• PubChem SID: 164293166
• PubChem CID: 12498853

CALCULATED PROPERTIES

• Acid pKa: 5.226106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9171772
• LogD (pH = 7.4): 1.2181036
• Log P: 3.3761563
• Molar Refractivity: 59.9077 cm^3
• Polarizability: 24.36344 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.312

Product Information

• Purity: 95%