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

• ChemBase ID: 115411
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1c(oc(n1)CC)c1cc(O)ccc1
• Canonical SMILES: CCc1nnc(o1)c1cccc(c1)O
• InChI: InChI=1S/C10H10N2O2/c1-2-9-11-12-10(14-9)7-4-3-5-8(13)6-7/h3-6,13H,2H2,1H3
• InChIKey: BRICKEIGCXFQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986511
• PubChem SID: 162101376
• PubChem CID: 33677173

CALCULATED PROPERTIES

• Acid pKa: 9.284458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.49942
• LogD (pH = 7.4): 1.4938978
• Log P: 1.4994911
• Molar Refractivity: 63.1337 cm^3
• Polarizability: 19.928389 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.77

Product Information

• Purity: 95+%