3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid

• ChemBase ID: 804517
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: o1nc(nc1C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)c1onc(n1)C(C)(C)C
• InChI: InChI=1S/C7H10N2O3/c1-7(2,3)6-8-4(5(10)11)12-9-6/h1-3H3,(H,10,11)
• InChIKey: KXCQFZZGMDXNGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid
• IUPAC Traditional name: 3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid
• Synonyms: 3-TERT-BUTYL-1,2,4-OXADIAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 944906-41-6

CALCULATED PROPERTIES

• Acid pKa: 2.5259173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8328883
• LogD (pH = 7.4): -1.5212313
• Log P: 2.0476735
• Molar Refractivity: 41.7343 cm^3
• Polarizability: 15.231057 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%