4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoic acid

• ChemBase ID: 234311
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: c1(c(sc(c1)C)C)C(=O)CCC(=O)O
• Canonical SMILES: Cc1sc(cc1C(=O)CCC(=O)O)C
• InChI: InChI=1S/C10H12O3S/c1-6-5-8(7(2)14-6)9(11)3-4-10(12)13/h5H,3-4H2,1-2H3,(H,12,13)
• InChIKey: KGHDSIBUTCYURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoic acid
• Synonyms: 4-(2,5-dimethylthien-3-yl)-4-oxobutanoic acid

Database IDs

• CAS Number: 6007-77-8
• MDL Number: MFCD05267742
• PubChem SID: 164290221
• PubChem CID: 298611

CALCULATED PROPERTIES

• Acid pKa: 4.649498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5210061
• LogD (pH = 7.4): -0.25652248
• Log P: 2.4279196
• Molar Refractivity: 54.5725 cm^3
• Polarizability: 20.51878 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.029

Product Information

• Purity: 95%