4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenol

• ChemBase ID: 285923
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: n1c(noc1COc1ccc(cc1)O)C(C)C
• Canonical SMILES: Oc1ccc(cc1)OCc1onc(n1)C(C)C
• InChI: InChI=1S/C12H14N2O3/c1-8(2)12-13-11(17-14-12)7-16-10-5-3-9(15)4-6-10/h3-6,8,15H,7H2,1-2H3
• InChIKey: GEYPHWTUZPSWHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenol
• IUPAC Traditional name: 4-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenol
• Synonyms: 4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methoxy}phenol

Database IDs

• MDL Number: MFCD16188026
• PubChem SID: 180671454
• PubChem CID: 54959885

CALCULATED PROPERTIES

• Acid pKa: 9.901701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9079428
• LogD (pH = 7.4): 2.9065995
• Log P: 2.90796
• Molar Refractivity: 62.8836 cm^3
• Polarizability: 23.631865 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.891

Product Information

• Purity: 95%