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

• ChemBase ID: 53861
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: c1(CC(=O)O)csc(n1)Cc1ccc(cc1)Br
• Canonical SMILES: OC(=O)Cc1csc(n1)Cc1ccc(cc1)Br
• InChI: InChI=1S/C12H10BrNO2S/c13-9-3-1-8(2-4-9)5-11-14-10(7-17-11)6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: LMJCAGYWYSQRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4-bromophenyl)methyl]-1,3-thiazol-4-yl}acetic acid
• Synonyms: [2-(4-Bromobenzyl)thiazol-4-y]acetic acid

Database IDs

• MDL Number: MFCD10568322
• PubChem SID: 162058624
• PubChem CID: 43152193

CALCULATED PROPERTIES

• Acid pKa: 4.188291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.982565
• LogD (pH = 7.4): 0.29446253
• Log P: 3.1718094
• Molar Refractivity: 68.9874 cm^3
• Polarizability: 26.562967 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%