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

• ChemBase ID: 117834
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: o1c(nnc1N)c1cnccc1
• Canonical SMILES: Nc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C7H6N4O/c8-7-11-10-6(12-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
• InChIKey: JMAJFOJPCCULLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5711-73-9
• MDL Number: MFCD00755398
• PubChem SID: 162089642
• PubChem CID: 21940

CALCULATED PROPERTIES

• Acid pKa: 12.706672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38799146
• LogD (pH = 7.4): -0.38295925
• Log P: -0.38289258
• Molar Refractivity: 54.102 cm^3
• Polarizability: 15.9825115 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.991
• Hydrophobicity(logP): -0.927

Product Information

• Purity: 95%; 95+%