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

• ChemBase ID: 272282
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: n1c(onc1C)COc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)OCc1onc(n1)C
• InChI: InChI=1S/C10H10N2O3/c1-7-11-10(15-12-7)6-14-9-4-2-8(13)3-5-9/h2-5,13H,6H2,1H3
• InChIKey: KUCQDMAPNILRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11181714
• PubChem SID: 164328192
• PubChem CID: 43143352

CALCULATED PROPERTIES

• Acid pKa: 9.901701
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7223114
• LogD (pH = 7.4): 1.720968
• Log P: 1.7223285
• Molar Refractivity: 53.6822 cm^3
• Polarizability: 19.973717 Å^3
• Polar Surface Area: 68.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.963

Product Information

• Purity: 95%