2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 59931
• Molecular Formular: C11H7Cl2NO2S
• Molecular Mass: 288.14978
• Monoisotopic Mass: 286.95745483
• SMILES: c1(nc(CC(=O)O)cs1)c1c(Cl)cccc1Cl
• Canonical SMILES: OC(=O)Cc1csc(n1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H7Cl2NO2S/c12-7-2-1-3-8(13)10(7)11-14-6(5-17-11)4-9(15)16/h1-3,5H,4H2,(H,15,16)
• InChIKey: VOHNVMFAUGANIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]acetic acid; [2-(2,6-Dichlorophenyl)-1,3-thiazol-4-yl]-acetic acid

Database IDs

• MDL Number: MFCD06340082
• PubChem SID: 162064694
• PubChem CID: 2125314

CALCULATED PROPERTIES

• Acid pKa: 4.0707946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4422607
• LogD (pH = 7.4): 0.7685959
• Log P: 3.8884969
• Molar Refractivity: 76.9132 cm^3
• Polarizability: 26.454535 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%