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

• ChemBase ID: 122646
• Molecular Formular: C11H8BrNO2S
• Molecular Mass: 298.15572
• Monoisotopic Mass: 296.9459115
• SMILES: n1c(scc1CC(=O)O)c1cc(Br)ccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cccc(c1)Br
• InChI: InChI=1S/C11H8BrNO2S/c12-8-3-1-2-7(4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
• InChIKey: IDCRSZLCNDGRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655279
• PubChem SID: 162216999
• PubChem CID: 2526761

CALCULATED PROPERTIES

• Acid pKa: 3.7476525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6690093
• LogD (pH = 7.4): 0.1517639
• Log P: 3.3179076
• Molar Refractivity: 74.9264 cm^3
• Polarizability: 25.448301 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 2.726

Product Information

• Purity: 95%