5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 116384
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: o1c(nnc1N)c1cc(c(cc1)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)c1nnc(o1)N
• InChI: InChI=1S/C12H15N3O3/c1-3-16-9-6-5-8(7-10(9)17-4-2)11-14-15-12(13)18-11/h5-7H,3-4H2,1-2H3,(H2,13,15)
• InChIKey: HSKPVJKAUZYNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09813242
• PubChem SID: 162101548
• PubChem CID: 20119477

CALCULATED PROPERTIES

• Acid pKa: 12.937222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2330531
• LogD (pH = 7.4): 1.233052
• Log P: 1.2330532
• Molar Refractivity: 78.6825 cm^3
• Polarizability: 25.59263 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.60474

Product Information

• Purity: 95+%