methyl 4-[1-(hydroxyimino)ethyl]-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 86570
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: n1c(c(c(o1)C)/C(=N/O)/C)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1/C(=N/O)/C)C
• InChI: InChI=1S/C8H10N2O4/c1-4(9-12)6-5(2)14-10-7(6)8(11)13-3/h12H,1-3H3
• InChIKey: IACZFEOGSSWSCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[1-(hydroxyimino)ethyl]-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 4-[1-(hydroxyimino)ethyl]-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: methyl 4-(1-hydroxyiminoethyl)-5-methylisoxazole-3-carboxylate

Database IDs

• CAS Number: 175277-20-0
• MDL Number: MFCD00068117
• PubChem SID: 162073686
• PubChem CID: 9580928

CALCULATED PROPERTIES

• Acid pKa: 7.1494875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28420898
• LogD (pH = 7.4): -0.14707002
• Log P: 0.29380712
• Molar Refractivity: 48.5275 cm^3
• Polarizability: 17.776957 Å^3
• Polar Surface Area: 84.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true