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

• ChemBase ID: 253062
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: c1(nc(CC(=O)O)cs1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1scc(n1)CC(=O)O
• InChI: InChI=1S/C13H13NO3S/c1-2-17-11-6-4-3-5-10(11)13-14-9(8-18-13)7-12(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)
• InChIKey: SKAYIWHWABIVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06857879
• PubChem SID: 164308972
• PubChem CID: 4980304

CALCULATED PROPERTIES

• Acid pKa: 4.262971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6152486
• LogD (pH = 7.4): -0.11367468
• Log P: 2.8795443
• Molar Refractivity: 78.5154 cm^3
• Polarizability: 26.95336 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.845

Product Information

• Purity: 95%