ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate

• ChemBase ID: 54632
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(c(nc(o1)N)C)C(=O)OCC
• Canonical SMILES: Cc1nc(oc1C(=O)OCC)N
• InChI: InChI=1S/C7H10N2O3/c1-3-11-6(10)5-4(2)9-7(8)12-5/h3H2,1-2H3,(H2,8,9)
• InChIKey: LACXTUNIUGNJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate; 2-Amino-5-(ethoxycarbonyl)-4-methyl-1,3-oxazole; Ethyl 2-amino-4-methyl-1,3-oxazole-5-carboxylate 95+%; Ethyl 2-amino-4-methyloxazole-5-carboxylate

Database IDs

• CAS Number: 79221-15-1
• MDL Number: MFCD09028430
• PubChem SID: 162059395
• PubChem CID: 12753431

CALCULATED PROPERTIES

• Acid pKa: 13.320683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18210897
• LogD (pH = 7.4): 0.18211687
• Log P: 0.18211746
• Molar Refractivity: 42.184 cm^3
• Polarizability: 15.611517 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217 °C; 215-217°C; 219 - 221°C
• Hydrophobicity(logP): 0.485

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%