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

• ChemBase ID: 14316
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(Nc2ccc(cc2)OCC)nc(cs1)CC(=O)O
• Canonical SMILES: CCOc1ccc(cc1)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C13H14N2O3S/c1-2-18-11-5-3-9(4-6-11)14-13-15-10(8-19-13)7-12(16)17/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: QTCXSAKYPGZIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: [2-(4-Ethoxy-phenylamino)-thiazol-4-yl]-acetic acid; {2-[(4-ethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD02636884
• PubChem SID: 160977623
• PubChem CID: 842334

CALCULATED PROPERTIES

• Acid pKa: 4.197314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5091501
• LogD (pH = 7.4): -0.15220676
• Log P: 2.6361182
• Molar Refractivity: 71.3733 cm^3
• Polarizability: 27.439426 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.244

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%