4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenol

• ChemBase ID: 124250
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1c(noc1C1CC1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C11H10N2O2/c14-9-5-3-7(4-6-9)10-12-11(15-13-10)8-1-2-8/h3-6,8,14H,1-2H2
• InChIKey: HNSHSGHQGRLQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenol
• IUPAC Traditional name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenol
• Synonyms: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenol

Database IDs

• MDL Number: MFCD11189787
• PubChem SID: 162218603
• PubChem CID: 28942012

CALCULATED PROPERTIES

• Acid pKa: 8.991011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.792586
• LogD (pH = 7.4): 2.7817776
• Log P: 2.7927258
• Molar Refractivity: 65.906 cm^3
• Polarizability: 21.037685 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%