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

• ChemBase ID: 307165
• Molecular Formular: C9H10N4O
• Molecular Mass: 190.2019
• Monoisotopic Mass: 190.08546096
• SMILES: n1c(onc1c1ccncc1)C(N)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)N
• InChI: InChI=1S/C9H10N4O/c1-6(10)9-12-8(13-14-9)7-2-4-11-5-3-7/h2-6H,10H2,1H3
• InChIKey: QGJJFECXVDIPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915924-45-7
• MDL Number: MFCD08059869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0936186
• LogD (pH = 7.4): 0.46485442
• Log P: 0.7382148
• Molar Refractivity: 62.2226 cm^3
• Polarizability: 20.030718 Å^3
• Polar Surface Area: 77.83 Å^2