ethyl 5-amino-2-(thiophen-2-yl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 242681
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: c1(nc(oc1N)c1sccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(oc1N)c1cccs1
• InChI: InChI=1S/C10H10N2O3S/c1-2-14-10(13)7-8(11)15-9(12-7)6-4-3-5-16-6/h3-5H,2,11H2,1H3
• InChIKey: REJVAPPTRPVTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-(thiophen-2-yl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-(thiophen-2-yl)-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 5-amino-2-(thiophen-2-yl)-1,3-oxazole-4-carboxylate

Database IDs

• MDL Number: MFCD21666803
• PubChem SID: 164298591
• PubChem CID: 66007844

CALCULATED PROPERTIES

• Acid pKa: 13.891569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1735559
• LogD (pH = 7.4): 2.1735556
• Log P: 2.1735559
• Molar Refractivity: 69.1145 cm^3
• Polarizability: 22.752748 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.537

Product Information

• Purity: 95%