2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 118713
• Molecular Formular: C12H11NO3S
• Molecular Mass: 249.28564
• Monoisotopic Mass: 249.04596422
• SMILES: c1(sc(nc1C)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C12H11NO3S/c1-7-10(12(14)15)17-11(13-7)8-5-3-4-6-9(8)16-2/h3-6H,1-2H3,(H,14,15)
• InChIKey: INVCLUFEKIDXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06857926
• PubChem SID: 162098509
• PubChem CID: 4980372

CALCULATED PROPERTIES

• Acid pKa: 3.0665212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.016170075
• LogD (pH = 7.4): -1.046018
• Log P: 2.42053
• Molar Refractivity: 74.463 cm^3
• Polarizability: 25.039305 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.426

Product Information

• Purity: 95+%