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

• ChemBase ID: 251853
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: n1c(CC(=O)O)csc1COc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO3S/c13-8-1-3-10(4-2-8)17-6-11-14-9(7-18-11)5-12(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: IYHBMODYRFZOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenoxymethyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(4-chlorophenoxymethyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: {2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD06858085
• PubChem SID: 164307763
• PubChem CID: 4980720

CALCULATED PROPERTIES

• Acid pKa: 3.5802312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97313446
• LogD (pH = 7.4): -0.45434657
• Log P: 2.89965
• Molar Refractivity: 67.4096 cm^3
• Polarizability: 26.386097 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.298

Product Information

• Purity: 95%