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

• ChemBase ID: 65367
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: o1c(c(c(n1)C)C(=O)O)COC
• Canonical SMILES: COCc1onc(c1C(=O)O)C
• InChI: InChI=1S/C7H9NO4/c1-4-6(7(9)10)5(3-11-2)12-8-4/h3H2,1-2H3,(H,9,10)
• InChIKey: OFYWPMZISFZALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1108712-48-6
• MDL Number: MFCD18839245
• PubChem SID: 162031106
• PubChem CID: 66521748

CALCULATED PROPERTIES

• Acid pKa: 3.8862808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6964532
• LogD (pH = 7.4): -3.2981308
• Log P: -0.07747785
• Molar Refractivity: 40.7923 cm^3
• Polarizability: 14.9697 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

Product Information

• Purity: 95%