5-(naphthalen-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115789
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: o1c(nnc1N)c1cc2c(cc1)cccc2
• Canonical SMILES: Nc1nnc(o1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H9N3O/c13-12-15-14-11(16-12)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,13,15)
• InChIKey: UNYFQKGWGIABDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(naphthalen-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2-naphthyl)-1,3,4-oxadiazol-2-amine; 5-(naphthalen-2-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09803846
• PubChem SID: 162100454
• PubChem CID: 18707476

CALCULATED PROPERTIES

• Acid pKa: 12.909577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8242564
• LogD (pH = 7.4): 1.8242553
• Log P: 1.8242565
• Molar Refractivity: 72.7091 cm^3
• Polarizability: 24.378452 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Partition Coefficient: 3.483
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%; 95+%