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

• ChemBase ID: 115807
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: o1c(nnc1N)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)c1nnc(o1)N
• InChI: InChI=1S/C12H15N3O2/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3,(H2,13,15)
• InChIKey: GXIQQCJUWDVEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09939201
• PubChem SID: 162100459
• PubChem CID: 14915220

CALCULATED PROPERTIES

• Acid pKa: 12.986059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0010073
• LogD (pH = 7.4): 2.0010066
• Log P: 2.0010076
• Molar Refractivity: 76.5957 cm^3
• Polarizability: 24.892302 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Partition Coefficient: 3.577
• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%; 95+%