3-methoxy-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 283479
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: c1(c(c(cs1)C)OC)C(=O)O
• Canonical SMILES: COc1c(C)csc1C(=O)O
• InChI: InChI=1S/C7H8O3S/c1-4-3-11-6(7(8)9)5(4)10-2/h3H,1-2H3,(H,8,9)
• InChIKey: UQXXEJYOFLKCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methoxy-4-methylthiophene-2-carboxylic acid
• Synonyms: 3-methoxy-4-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08696385
• PubChem SID: 180669010
• PubChem CID: 13061856

CALCULATED PROPERTIES

• Acid pKa: 4.0807962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.467378
• LogD (pH = 7.4): -1.2114512
• Log P: 1.8994602
• Molar Refractivity: 41.7085 cm^3
• Polarizability: 15.7123165 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%