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

• ChemBase ID: 283501
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: n1oc(cc1COCC(=O)O)C
• Canonical SMILES: Cc1cc(no1)COCC(=O)O
• InChI: InChI=1S/C7H9NO4/c1-5-2-6(8-12-5)3-11-4-7(9)10/h2H,3-4H2,1H3,(H,9,10)
• InChIKey: RSQLCHFZSZYIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,2-oxazol-3-yl)methoxy]acetic acid
• IUPAC Traditional name: [(5-methyl-1,2-oxazol-3-yl)methoxy]acetic acid
• Synonyms: 2-[(5-methyl-1,2-oxazol-3-yl)methoxy]acetic acid

Database IDs

• MDL Number: MFCD09859452
• PubChem SID: 180669032
• PubChem CID: 25248501

CALCULATED PROPERTIES

• Acid pKa: 3.4390368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0778265
• LogD (pH = 7.4): -3.4201872
• Log P: -0.027415527
• Molar Refractivity: 39.7792 cm^3
• Polarizability: 14.988743 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.332

Product Information

• Purity: 95%