2-(dimethyl-1,2-oxazol-4-yl)propanoic acid

• ChemBase ID: 267044
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(onc1C)C)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1c(C)noc1C)C
• InChI: InChI=1S/C8H11NO3/c1-4(8(10)11)7-5(2)9-12-6(7)3/h4H,1-3H3,(H,10,11)
• InChIKey: AQRVUMXOCHIWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08701351
• PubChem SID: 164322954
• PubChem CID: 23006343

CALCULATED PROPERTIES

• Acid pKa: 4.020241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64417386
• LogD (pH = 7.4): -2.2999935
• Log P: 0.84945726
• Molar Refractivity: 43.1233 cm^3
• Polarizability: 15.9647455 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.14

Product Information

• Purity: 95%