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

• ChemBase ID: 51081
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: c1(noc(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)C(C)(C)C
• InChI: InChI=1S/C8H11NO3/c1-8(2,3)6-4-5(7(10)11)9-12-6/h4H,1-3H3,(H,10,11)
• InChIKey: GBFOGDDBEDQGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-tert-butyl-1,2-oxazole-3-carboxylic acid; 5-tert-Butyl-3-isoxazolecarboxylic acid; 5-(tert-Butyl)isoxazole-3-carboxylic acid; 5-tert-Butylisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 90607-21-9
• MDL Number: MFCD07377301
• PubChem SID: 162055844
• PubChem CID: 17389664

CALCULATED PROPERTIES

• Acid pKa: 3.913537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25363135
• LogD (pH = 7.4): -1.3602632
• Log P: 1.8462819
• Molar Refractivity: 42.9276 cm^3
• Polarizability: 16.028587 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.943

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%