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

• ChemBase ID: 240268
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(nc(on1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1noc(n1)C(C)(C)C
• InChI: InChI=1S/C7H10N2O3/c1-7(2,3)6-8-4(5(10)11)9-12-6/h1-3H3,(H,10,11)
• InChIKey: FHJXCPARNFHMSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
• Synonyms: 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11847845
• PubChem SID: 164296178
• PubChem CID: 19786334

CALCULATED PROPERTIES

• Acid pKa: 3.5142052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06806276
• LogD (pH = 7.4): -1.3651752
• Log P: 2.0476735
• Molar Refractivity: 41.7343 cm^3
• Polarizability: 15.2314 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%