2-phenyl-5-(propan-2-yl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 263838
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(nc(oc1C(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: CC(c1oc(nc1C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C13H13NO3/c1-8(2)11-10(13(15)16)14-12(17-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,15,16)
• InChIKey: HOTSEAFYDNWTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-(propan-2-yl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-2-phenyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-phenyl-5-(propan-2-yl)-1,3-oxazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09811609
• PubChem SID: 164319748
• PubChem CID: 20116717

CALCULATED PROPERTIES

• Acid pKa: 3.747194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3171558
• LogD (pH = 7.4): -0.21545638
• Log P: 3.0703971
• Molar Refractivity: 72.8985 cm^3
• Polarizability: 24.372156 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%