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

• ChemBase ID: 799315
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: s1c(nc(c1)C(=O)OCC)c1c(cccc1)N
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccccc1N
• InChI: InChI=1S/C12H12N2O2S/c1-2-16-12(15)10-7-17-11(14-10)8-5-3-4-6-9(8)13/h3-7H,2,13H2,1H3
• InChIKey: LQGLQWIYLAHVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 658076-43-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3735752
• LogD (pH = 7.4): 2.3740125
• Log P: 2.3740182
• Molar Refractivity: 77.4703 cm^3
• Polarizability: 25.809874 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%