2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 269238
• Molecular Formular: C8H4BrNO2S2
• Molecular Mass: 290.15686
• Monoisotopic Mass: 288.88668237
• SMILES: c1(nc(c2sc(cc2)Br)sc1)C(=O)O
• Canonical SMILES: Brc1ccc(s1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C8H4BrNO2S2/c9-6-2-1-5(14-6)7-10-4(3-13-7)8(11)12/h1-3H,(H,11,12)
• InChIKey: IDZRHVVOWUHQOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(5-bromothiophen-2-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07376391
• PubChem SID: 164325148
• PubChem CID: 43140172

CALCULATED PROPERTIES

• Acid pKa: 3.1716378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1076429
• LogD (pH = 7.4): -0.038268093
• Log P: 3.4121387
• Molar Refractivity: 66.9248 cm^3
• Polarizability: 22.53357 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 3.702

Product Information

• Purity: 95%