5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid

• ChemBase ID: 249000
• Molecular Formular: C10H8O3S
• Molecular Mass: 208.23372
• Monoisotopic Mass: 208.01941512
• SMILES: s1c(c2oc(cc2)C)ccc1C(=O)O
• Canonical SMILES: Cc1ccc(o1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C10H8O3S/c1-6-2-3-7(13-6)8-4-5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: JSMYBMVEUSDVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid
• Synonyms: 5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD07376000
• PubChem SID: 164304910
• PubChem CID: 33785597

CALCULATED PROPERTIES

• Acid pKa: 3.321302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28482845
• LogD (pH = 7.4): -0.9740518
• Log P: 2.4474494
• Molar Refractivity: 52.665 cm^3
• Polarizability: 20.942608 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.632

Product Information

• Purity: 95%