3-(thiophen-3-yl)propanoic acid

• ChemBase ID: 247076
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: s1cc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cscc1
• InChI: InChI=1S/C7H8O2S/c8-7(9)2-1-6-3-4-10-5-6/h3-5H,1-2H2,(H,8,9)
• InChIKey: YUSDDNTYMDWOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(thiophen-3-yl)propanoic acid
• Synonyms: 3-thien-3-ylpropanoic acid; 3-(3-thienyl)propanoic acid

Database IDs

• CAS Number: 16378-06-6
• MDL Number: MFCD06655385
• PubChem SID: 164302986
• PubChem CID: 268918

CALCULATED PROPERTIES

• Acid pKa: 4.835262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0867821
• LogD (pH = 7.4): -0.68519473
• Log P: 1.8360047
• Molar Refractivity: 39.0724 cm^3
• Polarizability: 15.062574 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%