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

• ChemBase ID: 115788
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1(oc(nn1)N)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1nnc(o1)c1cccc2c1cccc2
• InChI: InChI=1S/C12H9N3O/c13-12-15-14-11(16-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,13,15)
• InChIKey: VYISJPAVHRPXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812391
• PubChem SID: 162101371
• PubChem CID: 20117497

CALCULATED PROPERTIES

• Acid pKa: 12.832275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8242564
• LogD (pH = 7.4): 1.8242551
• Log P: 1.8242565
• Molar Refractivity: 72.7091 cm^3
• Polarizability: 24.381998 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Partition Coefficient: 3.444
• Hydrophobicity(logP): 1.582

Product Information

• Purity: 95%; 95+%