3-(diethyl-1,2-oxazol-4-yl)propanoic acid

• ChemBase ID: 122142
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(c(onc1CC)CC)CCC(=O)O
• Canonical SMILES: CCc1onc(c1CCC(=O)O)CC
• InChI: InChI=1S/C10H15NO3/c1-3-8-7(5-6-10(12)13)9(4-2)14-11-8/h3-6H2,1-2H3,(H,12,13)
• InChIKey: BFFMGIUIZIEVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethyl-1,2-oxazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(diethyl-1,2-oxazol-4-yl)propanoic acid
• Synonyms: 3-(3,5-diethylisoxazol-4-yl)propanoic acid; 3-(3,5-diethyl-1,2-oxazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD03788958
• PubChem SID: 162216495
• PubChem CID: 2758243

CALCULATED PROPERTIES

• Acid pKa: 4.432458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87142354
• LogD (pH = 7.4): -0.88942677
• Log P: 1.9740978
• Molar Refractivity: 52.3007 cm^3
• Polarizability: 19.611626 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.148

Product Information

• Purity: 95%