4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoic acid

• ChemBase ID: 257680
• Molecular Formular: C13H11BrO4S
• Molecular Mass: 343.19304
• Monoisotopic Mass: 341.95614183
• SMILES: s1c(ccc1COc1c(cc(C(=O)O)cc1)OC)Br
• Canonical SMILES: COc1cc(ccc1OCc1ccc(s1)Br)C(=O)O
• InChI: InChI=1S/C13H11BrO4S/c1-17-11-6-8(13(15)16)2-4-10(11)18-7-9-3-5-12(14)19-9/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: GJPTXIFDAOSQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoic acid
• IUPAC Traditional name: 4-[(5-bromothiophen-2-yl)methoxy]-3-methoxybenzoic acid
• Synonyms: 4-[(5-bromothien-2-yl)methoxy]-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD09929546
• PubChem SID: 164313590
• PubChem CID: 24691301

CALCULATED PROPERTIES

• Acid pKa: 4.131728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5040905
• LogD (pH = 7.4): 0.80886257
• Log P: 3.8875892
• Molar Refractivity: 74.5258 cm^3
• Polarizability: 28.952497 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.871

Product Information

• Purity: 95%