ethyl 5-amino-2-phenyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 804433
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: s1c(nc(c1N)C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)c1nc(sc1N)c1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c1-2-16-12(15)9-10(13)17-11(14-9)8-6-4-3-5-7-8/h3-7H,2,13H2,1H3
• InChIKey: NTACPCDBVTXTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-phenyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-phenyl-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 5-AMINO-2-PHENYLTHIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 31785-06-5

CALCULATED PROPERTIES

• Acid pKa: 16.09848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.190002
• LogD (pH = 7.4): 3.190014
• Log P: 3.1900141
• Molar Refractivity: 76.6302 cm^3
• Polarizability: 25.800852 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%