2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetic acid

• ChemBase ID: 19353
• Molecular Formular: C6H7NO4
• Molecular Mass: 157.12408
• Monoisotopic Mass: 157.03750771
• SMILES: n1c(cc(o1)C)OCC(=O)O
• Canonical SMILES: Cc1cc(no1)OCC(=O)O
• InChI: InChI=1S/C6H7NO4/c1-4-2-5(7-11-4)10-3-6(8)9/h2H,3H2,1H3,(H,8,9)
• InChIKey: GAMRWZRZSQLJTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetic acid
• IUPAC Traditional name: [(5-methyl-1,2-oxazol-3-yl)oxy]acetic acid
• Synonyms: (5-Methyl-isoxazol-3-yloxy)-acetic acid; [(5-methylisoxazol-3-yl)oxy]acetic acid

Database IDs

• MDL Number: MFCD06655570
• PubChem SID: 160982660
• PubChem CID: 4962137

CALCULATED PROPERTIES

• Acid pKa: 3.0552597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9599335
• LogD (pH = 7.4): -3.015545
• Log P: 0.45212212
• Molar Refractivity: 35.511 cm^3
• Polarizability: 13.177738 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.129

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%