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

• ChemBase ID: 278298
• Molecular Formular: C11H10O3S
• Molecular Mass: 222.2603
• Monoisotopic Mass: 222.03506518
• SMILES: c1(sc(cc1C)C(=O)O)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C11H10O3S/c1-6-5-9(11(12)13)15-10(6)8-4-3-7(2)14-8/h3-5H,1-2H3,(H,12,13)
• InChIKey: ZQZASOZGACCPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid
• Synonyms: 4-methyl-5-(5-methylfuran-2-yl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD04970817
• PubChem SID: 164334208
• PubChem CID: 7017814

CALCULATED PROPERTIES

• Acid pKa: 3.3202672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79726607
• LogD (pH = 7.4): -0.46085793
• Log P: 2.960871
• Molar Refractivity: 57.7062 cm^3
• Polarizability: 22.69384 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.831

Product Information

• Purity: 95%