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

• ChemBase ID: 122831
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c(noc1C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C9H8N2O2/c1-6-10-9(11-13-6)7-2-4-8(12)5-3-7/h2-5,12H,1H3
• InChIKey: CUCWKDHLIRIVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49787-02-2
• MDL Number: MFCD06655819
• PubChem SID: 162217184
• PubChem CID: 6095101

CALCULATED PROPERTIES

• Acid pKa: 8.993098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0773897
• LogD (pH = 7.4): 2.0666323
• Log P: 2.0775287
• Molar Refractivity: 58.5068 cm^3
• Polarizability: 18.08621 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.45

Product Information

• Purity: 95%