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

• ChemBase ID: 16697
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(c2nc(sc2)C)ccc(cc1)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C12H11NO3S/c1-8-13-11(7-17-8)9-2-4-10(5-3-9)16-6-12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
• InChIKey: WSMWPHJTLBRXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01235429
• PubChem SID: 160980004
• PubChem CID: 3151756

CALCULATED PROPERTIES

• Acid pKa: 4.031106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5796219
• LogD (pH = 7.4): -1.0611562
• Log P: 1.9138495
• Molar Refractivity: 63.0191 cm^3
• Polarizability: 25.683516 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false