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

• ChemBase ID: 24767
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: n1oc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccno1
• InChI: InChI=1S/C6H7NO3/c8-6(9)2-1-5-3-4-7-10-5/h3-4H,1-2H2,(H,8,9)
• InChIKey: YFYBODHSQLOQOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: 3-(1,2-oxazol-5-yl)propanoic acid
• Synonyms: 3-Isoxazol-5-ylpropanoic acid; 3-(5-isoxazolyl)propanoic acid

Database IDs

• CAS Number: 98140-73-9
• MDL Number: MFCD07788406
• PubChem SID: 160988074
• PubChem CID: 5311905

CALCULATED PROPERTIES

• Acid pKa: 3.7012253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.613501
• LogD (pH = 7.4): -3.1208103
• Log P: 0.18420184
• Molar Refractivity: 33.4401 cm^3
• Polarizability: 12.482767 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false