3-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]phenol

• ChemBase ID: 270461
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1c(onc1c1cc(O)ccc1)C1OCCC1
• Canonical SMILES: Oc1cccc(c1)c1noc(n1)C1CCCO1
• InChI: InChI=1S/C12H12N2O3/c15-9-4-1-3-8(7-9)11-13-12(17-14-11)10-5-2-6-16-10/h1,3-4,7,10,15H,2,5-6H2
• InChIKey: YMKQTBBXJASVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10690651
• PubChem SID: 164326371
• PubChem CID: 43120337

CALCULATED PROPERTIES

• Acid pKa: 9.321188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3976789
• LogD (pH = 7.4): 2.39259
• Log P: 2.3977442
• Molar Refractivity: 72.2465 cm^3
• Polarizability: 23.668415 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.123

Product Information

• Purity: 95%