4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoic acid

• ChemBase ID: 257333
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: n1c(noc1CCCC(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)CCCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C10H16N2O3/c1-10(2,3)9-11-7(15-12-9)5-4-6-8(13)14/h4-6H2,1-3H3,(H,13,14)
• InChIKey: RRKFXXQFHATUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoic acid
• IUPAC Traditional name: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoic acid
• Synonyms: 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)butanoic acid

Database IDs

• MDL Number: MFCD11505393
• PubChem SID: 164313243
• PubChem CID: 29078213

CALCULATED PROPERTIES

• Acid pKa: 4.359661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3380235
• LogD (pH = 7.4): -0.42585915
• Log P: 2.507178
• Molar Refractivity: 54.9359 cm^3
• Polarizability: 20.688343 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%