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

• ChemBase ID: 251946
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: c1(c(nc(s1)COc1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C13H13NO3S/c1-8-3-5-10(6-4-8)17-7-11-14-9(2)12(18-11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: SEGXHAGGSWSNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-methylphenoxymethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(4-methylphenoxymethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06858089
• PubChem SID: 164307856
• PubChem CID: 4980724

CALCULATED PROPERTIES

• Acid pKa: 3.0381036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2781261
• LogD (pH = 7.4): -0.76320434
• Log P: 2.7068207
• Molar Refractivity: 68.3422 cm^3
• Polarizability: 26.134995 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 3.016

Product Information

• Purity: 95%