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

• ChemBase ID: 30917
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(c(noc1C)C(C)C)C(=O)O
• Canonical SMILES: CC(c1noc(c1C(=O)O)C)C
• InChI: InChI=1S/C8H11NO3/c1-4(2)7-6(8(10)11)5(3)12-9-7/h4H,1-3H3,(H,10,11)
• InChIKey: TYGXTLZIBFXYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 876717-62-3
• MDL Number: MFCD07376068
• PubChem SID: 160994224
• PubChem CID: 6484242

CALCULATED PROPERTIES

• Acid pKa: 3.7571683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17496249
• LogD (pH = 7.4): -1.7122405
• Log P: 1.5698278
• Molar Refractivity: 43.6988 cm^3
• Polarizability: 15.950234 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false