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

• ChemBase ID: 261553
• Molecular Formular: C8H4BrNO2S2
• Molecular Mass: 290.15686
• Monoisotopic Mass: 288.88668237
• SMILES: c1(nc(c2cc(cs2)Br)sc1)C(=O)O
• Canonical SMILES: Brc1csc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C8H4BrNO2S2/c9-4-1-6(13-2-4)7-10-5(3-14-7)8(11)12/h1-3H,(H,11,12)
• InChIKey: RXIOPPXGGHBEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11179457
• PubChem SID: 164317463
• PubChem CID: 43140182

CALCULATED PROPERTIES

• Acid pKa: 3.1716375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9416474
• LogD (pH = 7.4): -0.20426397
• Log P: 3.2461426
• Molar Refractivity: 67.7649 cm^3
• Polarizability: 22.50269 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 3.702

Product Information

• Purity: 95%