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

• ChemBase ID: 272838
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: c1(c(ocn1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ocnc1C(=O)O)C
• InChI: InChI=1S/C7H9NO3/c1-4(2)6-5(7(9)10)8-3-11-6/h3-4H,1-2H3,(H,9,10)
• InChIKey: ZVOZWIXEPNCJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89006-96-2
• MDL Number: MFCD07376161
• PubChem SID: 164328748
• PubChem CID: 13488799

CALCULATED PROPERTIES

• Acid pKa: 3.7518468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70312595
• LogD (pH = 7.4): -2.2382267
• Log P: 1.045627
• Molar Refractivity: 37.7969 cm^3
• Polarizability: 14.207691 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.272

Product Information

• Purity: 95%