ethyl 2-[(3-hydroxy-4-methylphenyl)amino]-1,3-thiazole-4-carboxylate

• ChemBase ID: 804030
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: s1c(nc(c1)C(=O)OCC)Nc1cc(c(cc1)C)O
• Canonical SMILES: CCOC(=O)c1csc(n1)Nc1ccc(c(c1)O)C
• InChI: InChI=1S/C13H14N2O3S/c1-3-18-12(17)10-7-19-13(15-10)14-9-5-4-8(2)11(16)6-9/h4-7,16H,3H2,1-2H3,(H,14,15)
• InChIKey: PAIFYQLKSHLPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-hydroxy-4-methylphenyl)amino]-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-[(3-hydroxy-4-methylphenyl)amino]-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 2-(3-HYDROXY-4-METHYLPHENYLAMINO)THIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 933045-66-0

CALCULATED PROPERTIES

• Acid pKa: 9.9332905
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5121837
• LogD (pH = 7.4): 3.5109425
• Log P: 3.5122056
• Molar Refractivity: 72.6499 cm^3
• Polarizability: 27.537558 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%