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

• ChemBase ID: 53226
• Molecular Formular: C8H8N4O
• Molecular Mass: 176.17532
• Monoisotopic Mass: 176.0698109
• SMILES: c1nccc(c1)c1oc(nn1)CN
• Canonical SMILES: NCc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C8H8N4O/c9-5-7-11-12-8(13-7)6-1-3-10-4-2-6/h1-4H,5,9H2
• InChIKey: ZYRQEBXPMGBZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 803603-49-8
• MDL Number: MFCD09883715
• PubChem SID: 162057989
• PubChem CID: 24254442

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7131784
• LogD (pH = 7.4): -1.2452556
• Log P: -1.0392817
• Molar Refractivity: 57.7287 cm^3
• Polarizability: 18.19516 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

Product Information

• Purity: 95%