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

• ChemBase ID: 249699
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(nc(CC(=O)O)cs1)c1c(cc(cc1)C)C
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc(cc1C)C
• InChI: InChI=1S/C13H13NO2S/c1-8-3-4-11(9(2)5-8)13-14-10(7-17-13)6-12(15)16/h3-5,7H,6H2,1-2H3,(H,15,16)
• InChIKey: AQDKCBABWSPBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324810
• PubChem SID: 164305609
• PubChem CID: 4962606

CALCULATED PROPERTIES

• Acid pKa: 4.5593524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7147334
• LogD (pH = 7.4): 0.9420119
• Log P: 3.7072504
• Molar Refractivity: 77.386 cm^3
• Polarizability: 26.098326 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.554

Product Information

• Purity: 95%