2-(diethyl-1,2-oxazol-4-yl)acetic acid

• ChemBase ID: 282368
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(c(onc1CC)CC)CC(=O)O
• Canonical SMILES: CCc1onc(c1CC(=O)O)CC
• InChI: InChI=1S/C9H13NO3/c1-3-7-6(5-9(11)12)8(4-2)13-10-7/h3-5H2,1-2H3,(H,11,12)
• InChIKey: FFBGKQZTUREYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977232
• PubChem SID: 180667899
• PubChem CID: 50987856

CALCULATED PROPERTIES

• Acid pKa: 4.216704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22519787
• LogD (pH = 7.4): -1.4934902
• Log P: 1.5295292
• Molar Refractivity: 47.6997 cm^3
• Polarizability: 17.785496 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%