5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 14540
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(cc(no1)C(=O)O)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)O)C
• InChI: InChI=1S/C8H11NO3/c1-5(2)3-6-4-7(8(10)11)9-12-6/h4-5H,3H2,1-2H3,(H,10,11)
• InChIKey: CHMDISUDXFJSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methylpropyl)-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-isobutylisoxazole-3-carboxylic acid; 5-Isobutyl-isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 150517-80-9
• MDL Number: MFCD04113974
• PubChem SID: 160977847
• PubChem CID: 1133642

CALCULATED PROPERTIES

• Acid pKa: 3.914775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24343778
• LogD (pH = 7.4): -1.3709998
• Log P: 1.834896
• Molar Refractivity: 43.2075 cm^3
• Polarizability: 16.029287 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false