5-methoxy-3-methyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 276620
• Molecular Formular: C11H10O3S
• Molecular Mass: 222.2603
• Monoisotopic Mass: 222.03506518
• SMILES: c1(sc2c(c1C)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(C)c(s2)C(=O)O
• InChI: InChI=1S/C11H10O3S/c1-6-8-5-7(14-2)3-4-9(8)15-10(6)11(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: HQORKYGLRMIEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-3-methyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-methoxy-3-methyl-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD01859676
• PubChem SID: 164332530
• PubChem CID: 816700

CALCULATED PROPERTIES

• Acid pKa: 3.1563861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6768899
• LogD (pH = 7.4): -0.45776093
• Log P: 2.995043
• Molar Refractivity: 57.9428 cm^3
• Polarizability: 23.120047 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 3.281

Product Information

• Purity: 95%