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

• ChemBase ID: 265915
• Molecular Formular: C11H7Cl2NO2S
• Molecular Mass: 288.14978
• Monoisotopic Mass: 286.95745483
• SMILES: c1(nc(CC(=O)O)cs1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H7Cl2NO2S/c12-6-1-2-8(9(13)3-6)11-14-7(5-17-11)4-10(15)16/h1-3,5H,4H2,(H,15,16)
• InChIKey: XSZXHVFNMYQPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06857888
• PubChem SID: 164321825
• PubChem CID: 4980313

CALCULATED PROPERTIES

• Acid pKa: 4.053157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4221826
• LogD (pH = 7.4): 0.7559779
• Log P: 3.8884969
• Molar Refractivity: 76.9132 cm^3
• Polarizability: 26.440323 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.041

Product Information

• Purity: 95%