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

• ChemBase ID: 284215
• Molecular Formular: C11H9NO3S
• Molecular Mass: 235.25906
• Monoisotopic Mass: 235.03031415
• SMILES: c1(sc(nc1)c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C11H9NO3S/c1-15-8-4-2-7(3-5-8)10-12-6-9(16-10)11(13)14/h2-6H,1H3,(H,13,14)
• InChIKey: UZXSKGJRGZRUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid; 2-(4-METHOXY-PHENYL)-THIAZOLE-5-CARBOXYLIC ACID

Database IDs

• MDL Number: MFCD07375330
• PubChem SID: 180669746
• PubChem CID: 43156462

CALCULATED PROPERTIES

• Acid pKa: 3.2322702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.036786675
• LogD (pH = 7.4): -1.1514995
• Log P: 2.28916
• Molar Refractivity: 69.8715 cm^3
• Polarizability: 23.280098 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.743

Product Information

• Purity: 95%; 98%