5-ethoxy-2-methyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 804288
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: o1c(nc(c1OCC)C(=O)O)C
• Canonical SMILES: CCOc1oc(nc1C(=O)O)C
• InChI: InChI=1S/C7H9NO4/c1-3-11-7-5(6(9)10)8-4(2)12-7/h3H2,1-2H3,(H,9,10)
• InChIKey: HHTFVMCJEPXTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-2-methyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-ethoxy-2-methyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-ETHOXY-2-METHYL-1,3-OXAZOLE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 3357-56-0

CALCULATED PROPERTIES

• Acid pKa: 4.6383076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54664946
• LogD (pH = 7.4): -2.3239365
• Log P: 0.37006286
• Molar Refractivity: 38.5574 cm^3
• Polarizability: 14.9676895 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%