2-(4-bromobenzamido)thiophene-3-carboxylic acid

• ChemBase ID: 259777
• Molecular Formular: C12H8BrNO3S
• Molecular Mass: 326.16582
• Monoisotopic Mass: 324.94082612
• SMILES: c1(c(C(=O)O)ccs1)NC(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1sccc1C(=O)O
• InChI: InChI=1S/C12H8BrNO3S/c13-8-3-1-7(2-4-8)10(15)14-11-9(12(16)17)5-6-18-11/h1-6H,(H,14,15)(H,16,17)
• InChIKey: NEPQUINUAIDARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzamido)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-(4-bromobenzamido)thiophene-3-carboxylic acid
• Synonyms: 2-[(4-bromobenzene)amido]thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD09049963
• PubChem SID: 164315687
• PubChem CID: 16777500

CALCULATED PROPERTIES

• Acid pKa: 3.7644038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3513324
• LogD (pH = 7.4): 0.8092219
• Log P: 4.087904
• Molar Refractivity: 72.7362 cm^3
• Polarizability: 26.935253 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.917

Product Information

• Purity: 95%