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

• ChemBase ID: 238748
• Molecular Formular: C9H8N2O3S
• Molecular Mass: 224.23642
• Monoisotopic Mass: 224.02556313
• SMILES: c1(nc(oc1N)c1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(oc1N)c1cccs1
• InChI: InChI=1S/C9H8N2O3S/c1-13-9(12)6-7(10)14-8(11-6)5-3-2-4-15-5/h2-4H,10H2,1H3
• InChIKey: SZTPQOXXXBSMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13187385
• PubChem SID: 164294658
• PubChem CID: 49756498

CALCULATED PROPERTIES

• Acid pKa: 13.895558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8167478
• LogD (pH = 7.4): 1.8167477
• Log P: 1.8167478
• Molar Refractivity: 64.3659 cm^3
• Polarizability: 20.928972 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.008

Product Information

• Purity: 95%