methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate

• ChemBase ID: 283232
• Molecular Formular: C7H7BrO3S
• Molecular Mass: 251.09768
• Monoisotopic Mass: 249.92992708
• SMILES: c1(c(c(c(s1)C)Br)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1O)Br)C
• InChI: InChI=1S/C7H7BrO3S/c1-3-4(8)5(9)6(12-3)7(10)11-2/h9H,1-2H3
• InChIKey: BHECESYNGLJWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate
• Synonyms: methyl 4-bromo-3-hydroxy-5-methylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD17012774
• PubChem SID: 180668763
• PubChem CID: 54697143

CALCULATED PROPERTIES

• Acid pKa: 7.3271165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6445203
• LogD (pH = 7.4): 3.3338737
• Log P: 3.6506522
• Molar Refractivity: 49.6332 cm^3
• Polarizability: 18.941008 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.22

Product Information

• Purity: 95%