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

• ChemBase ID: 271253
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(c(oc(n1)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(oc1N)C
• InChI: InChI=1S/C7H10N2O3/c1-3-11-7(10)5-6(8)12-4(2)9-5/h3,8H2,1-2H3
• InChIKey: YXSJNIOOEQDYNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-methyl-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-methyl-1,3-oxazole-4-carboxylate
• Synonyms: ethyl 5-amino-2-methyl-1,3-oxazole-4-carboxylate; Ethyl 5-amino-2-methyloxazole-4-carboxylate

Database IDs

• CAS Number: 3357-54-8
• MDL Number: MFCD09953575
• PubChem SID: 164327163
• PubChem CID: 414072

CALCULATED PROPERTIES

• Acid pKa: 14.360476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6946998
• LogD (pH = 7.4): 0.69470215
• Log P: 0.49470222
• Molar Refractivity: 41.5637 cm^3
• Polarizability: 15.613318 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.815

Product Information

• Purity: 95%; 95+%; 98%