2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 277702
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1(nc(sc1)Nc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C11H10N2O3S/c1-16-8-4-2-7(3-5-8)12-11-13-9(6-17-11)10(14)15/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: FRHNAQQUMBLASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(4-methoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04117341
• PubChem SID: 164333612
• PubChem CID: 2759631

CALCULATED PROPERTIES

• Acid pKa: 3.9253416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0571703
• LogD (pH = 7.4): -0.5602302
• Log P: 2.6419764
• Molar Refractivity: 62.5733 cm^3
• Polarizability: 23.781263 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.284

Product Information

• Purity: 95%