4-bromo-3-methoxy-5-methylthiophene-2-carboxylic acid

• ChemBase ID: 283934
• Molecular Formular: C7H7BrO3S
• Molecular Mass: 251.09768
• Monoisotopic Mass: 249.92992708
• SMILES: c1(c(c(c(s1)C)Br)OC)C(=O)O
• Canonical SMILES: COc1c(sc(c1Br)C)C(=O)O
• InChI: InChI=1S/C7H7BrO3S/c1-3-4(8)5(11-2)6(12-3)7(9)10/h1-2H3,(H,9,10)
• InChIKey: MCZWVUIOGURPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxy-5-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-3-methoxy-5-methylthiophene-2-carboxylic acid
• Synonyms: 4-bromo-3-methoxy-5-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD20502025
• PubChem SID: 180669465
• PubChem CID: 14154205

CALCULATED PROPERTIES

• Acid pKa: 4.0997996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3867184
• LogD (pH = 7.4): -0.29841268
• Log P: 2.8006523
• Molar Refractivity: 49.3464 cm^3
• Polarizability: 18.784872 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%