4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methoxy]phenol

• ChemBase ID: 278854
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: n1c(noc1COc1ccc(cc1)O)C(C)(C)C
• Canonical SMILES: Oc1ccc(cc1)OCc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C13H16N2O3/c1-13(2,3)12-14-11(18-15-12)8-17-10-6-4-9(16)5-7-10/h4-7,16H,8H2,1-3H3
• InChIKey: SLFWILXGZKLVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methoxy]phenol
• IUPAC Traditional name: 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methoxy]phenol
• Synonyms: 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methoxy]phenol

Database IDs

• MDL Number: MFCD20233541
• PubChem SID: 164334764
• PubChem CID: 53626280

CALCULATED PROPERTIES

• Acid pKa: 9.901701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.497857
• LogD (pH = 7.4): 3.4965136
• Log P: 3.4978743
• Molar Refractivity: 67.3846 cm^3
• Polarizability: 25.464159 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%