3-(butan-2-yl)-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 278939
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(cc(no1)C(CC)C)C(=O)O
• Canonical SMILES: CC(c1cc(on1)C(=O)O)CC
• InChI: InChI=1S/C8H11NO3/c1-3-5(2)6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: XNHGJVDXVQTJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(sec-butyl)-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(butan-2-yl)-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16706798
• PubChem SID: 164334849
• PubChem CID: 54595047

CALCULATED PROPERTIES

• Acid pKa: 2.9333506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.78838736
• LogD (pH = 7.4): -1.7471873
• Log P: 1.7348362
• Molar Refractivity: 43.0276 cm^3
• Polarizability: 16.025621 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.073

Product Information

• Purity: 95%