2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]aniline

• ChemBase ID: 31261
• Molecular Formular: C13H10N4O
• Molecular Mass: 238.2447
• Monoisotopic Mass: 238.08546096
• SMILES: c1(oc(nn1)c1ccncc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1nnc(o1)c1ccncc1
• InChI: InChI=1S/C13H10N4O/c14-11-4-2-1-3-10(11)13-17-16-12(18-13)9-5-7-15-8-6-9/h1-8H,14H2
• InChIKey: UZFZCILKWNQMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]aniline
• IUPAC Traditional name: 2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]aniline
• Synonyms: 2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)aniline; 2-(5-Pyridin-4-yl-[1,3,4]oxadiazol-2-yl)-phenylamine

Database IDs

• CAS Number: 54754-58-4
• MDL Number: MFCD07790308
• PubChem SID: 160994568
• PubChem CID: 6461912

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9570443
• LogD (pH = 7.4): 0.9576203
• Log P: 0.95762765
• Molar Refractivity: 89.7303 cm^3
• Polarizability: 26.240685 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false