3-(1-benzothiophen-3-yl)propanoic acid

• ChemBase ID: 235560
• Molecular Formular: C11H10O2S
• Molecular Mass: 206.2609
• Monoisotopic Mass: 206.04015056
• SMILES: s1cc(c2c1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1csc2c1cccc2
• InChI: InChI=1S/C11H10O2S/c12-11(13)6-5-8-7-14-10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,12,13)
• InChIKey: GTCFFWIYYOTHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11045734
• PubChem SID: 164291470
• PubChem CID: 12318983

CALCULATED PROPERTIES

• Acid pKa: 5.1547256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4247591
• LogD (pH = 7.4): 0.70585716
• Log P: 2.9315875
• Molar Refractivity: 55.3067 cm^3
• Polarizability: 22.520597 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%