2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 261249
• Molecular Formular: C9H6BrNO2S2
• Molecular Mass: 304.18344
• Monoisotopic Mass: 302.90233244
• SMILES: c1(nc(CC(=O)O)cs1)c1cc(cs1)Br
• Canonical SMILES: OC(=O)Cc1csc(n1)c1scc(c1)Br
• InChI: InChI=1S/C9H6BrNO2S2/c10-5-1-7(14-3-5)9-11-6(4-15-9)2-8(12)13/h1,3-4H,2H2,(H,12,13)
• InChIKey: DIWICFWGJWBALI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD11179467
• PubChem SID: 164317159
• PubChem CID: 43140195

CALCULATED PROPERTIES

• Acid pKa: 3.439866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1625792
• LogD (pH = 7.4): -0.1701407
• Log P: 3.226308
• Molar Refractivity: 71.8163 cm^3
• Polarizability: 24.300684 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%