3-(dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid

• ChemBase ID: 277888
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(c(onc1C)C)CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C9H13NO3/c1-5(9(11)12)4-8-6(2)10-13-7(8)3/h5H,4H2,1-3H3,(H,11,12)
• InChIKey: PDYABMIUDRMKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08701353
• PubChem SID: 164333798
• PubChem CID: 23006345

CALCULATED PROPERTIES

• Acid pKa: 4.2629566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.032405157
• LogD (pH = 7.4): -1.6972841
• Log P: 1.2940259
• Molar Refractivity: 47.7243 cm^3
• Polarizability: 17.787273 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%