4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 33768
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: c1(c(c(on1)C)COC)C(=O)O
• Canonical SMILES: COCc1c(C)onc1C(=O)O
• InChI: InChI=1S/C7H9NO4/c1-4-5(3-11-2)6(7(9)10)8-12-4/h3H2,1-2H3,(H,9,10)
• InChIKey: CRBKTECADDKUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-(Methoxymethyl)-5-methylisoxazole-3-carboxylic acid; 4-(methoxymethyl)-5-methyl-3-isoxazolecarboxylic acid

Database IDs

• CAS Number: 934156-84-0
• MDL Number: MFCD06805582
• PubChem SID: 160997075
• PubChem CID: 16490802

CALCULATED PROPERTIES

• Acid pKa: 3.8700235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.178039
• LogD (pH = 7.4): -2.772258
• Log P: 0.45656252
• Molar Refractivity: 41.101 cm^3
• Polarizability: 14.976038 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false