3-(3-methoxy-1,2-oxazol-5-yl)propanoic acid

• ChemBase ID: 14862
• Molecular Formular: C7H9NO4
• Molecular Mass: 171.15066
• Monoisotopic Mass: 171.05315777
• SMILES: c1(cc(no1)OC)CCC(=O)O
• Canonical SMILES: COc1cc(on1)CCC(=O)O
• InChI: InChI=1S/C7H9NO4/c1-11-6-4-5(12-8-6)2-3-7(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: XWBIAAGRBWFOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxy-1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methoxy-1,2-oxazol-5-yl)propanoic acid
• Synonyms: 3-(3-methoxyisoxazol-5-yl)propanoic acid; 3-(3-methoxy-1,2-oxazol-5-yl)propanoic acid; 3-(3-Methoxy-isoxazol-5-yl)-propionic acid

Database IDs

• CAS Number: 52898-06-3
• MDL Number: MFCD05239782
• PubChem SID: 160978169
• PubChem CID: 327719

CALCULATED PROPERTIES

• Acid pKa: 3.627968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2473843
• LogD (pH = 7.4): -2.7120867
• Log P: 0.6209881
• Molar Refractivity: 40.2168 cm^3
• Polarizability: 15.046736 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.102

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%