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

• ChemBase ID: 53232
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: c1nccc(c1)c1oc(nn1)CCN
• Canonical SMILES: NCCc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C9H10N4O/c10-4-1-8-12-13-9(14-8)7-2-5-11-6-3-7/h2-3,5-6H,1,4,10H2
• InChIKey: KFBJSTPDXNTYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
• Synonyms: 2-(5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl)-ethanamine

Database IDs

• CAS Number: 933722-78-2
• MDL Number: MFCD09883766
• PubChem SID: 162057995
• PubChem CID: 24254492

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.756247
• LogD (pH = 7.4): -2.6116583
• Log P: -0.80226904
• Molar Refractivity: 62.4281 cm^3
• Polarizability: 19.955984 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%