ethyl 2-(4-aminophenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 810797
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: s1c(nc(c1)C(=O)OCC)c1ccc(cc1)N
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)N
• InChI: InChI=1S/C12H12N2O2S/c1-2-16-12(15)10-7-17-11(14-10)8-3-5-9(13)6-4-8/h3-7H,2,13H2,1H3
• InChIKey: LZHUXAJBTASELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-aminophenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-aminophenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(4-AMINO-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 730234-73-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3731759
• LogD (pH = 7.4): 2.3740075
• Log P: 2.3740182
• Molar Refractivity: 77.4703 cm^3
• Polarizability: 25.805042 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%