2-tert-butyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 815739
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: o1c(nc(c1)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1coc(n1)C(C)(C)C
• InChI: InChI=1S/C8H11NO3/c1-8(2,3)7-9-5(4-12-7)6(10)11/h4H,1-3H3,(H,10,11)
• InChIKey: GVWUJKRGBRORLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-tert-butyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-tert-butyloxazole-4-carboxylic acid

Database IDs

• CAS Number: 1060816-08-1

CALCULATED PROPERTIES

• Acid pKa: 3.9331892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30744553
• LogD (pH = 7.4): -1.314959
• Log P: 1.8811716
• Molar Refractivity: 41.7947 cm^3
• Polarizability: 16.02329 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%