2-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 283676
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(ncc(s1)CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(s1)CC(=O)O
• InChI: InChI=1S/C12H11NO3S/c1-16-9-4-2-8(3-5-9)12-13-7-10(17-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: VNQJSQJJUBFDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: 2-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid

Database IDs

• MDL Number: MFCD01935990
• PubChem SID: 180669207
• PubChem CID: 25247844

CALCULATED PROPERTIES

• Acid pKa: 4.149826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87698364
• LogD (pH = 7.4): -0.81466156
• Log P: 2.1412058
• Molar Refractivity: 73.9229 cm^3
• Polarizability: 25.112125 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.876

Product Information

• Purity: 95%