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

• ChemBase ID: 803288
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: o1c(nnc1C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C7H10N2O3/c1-7(2,3)6-9-8-4(12-6)5(10)11/h1-3H3,(H,10,11)
• InChIKey: GICHIVOHAVLORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.5907543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9040365
• LogD (pH = 7.4): -2.594835
• Log P: 0.9124145
• Molar Refractivity: 41.8601 cm^3
• Polarizability: 15.2307205 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%