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

• ChemBase ID: 124013
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: n1c(noc1CN)c1ccncc1
• Canonical SMILES: NCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C8H8N4O/c9-5-7-11-8(12-13-7)6-1-3-10-4-2-6/h1-4H,5,9H2
• InChIKey: VWSKAKZXPVMTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09034270
• PubChem SID: 162218366
• PubChem CID: 16227710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3976686
• LogD (pH = 7.4): 0.03368827
• Log P: 0.21371897
• Molar Refractivity: 57.7287 cm^3
• Polarizability: 18.193272 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.859

Product Information

• Purity: 95%