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

• ChemBase ID: 53237
• Molecular Formular: C7H7N5O
• Molecular Mass: 177.16338
• Monoisotopic Mass: 177.06505987
• SMILES: c1cncc(n1)c1noc(n1)CN
• Canonical SMILES: NCc1onc(n1)c1cnccn1
• InChI: InChI=1S/C7H7N5O/c8-3-6-11-7(12-13-6)5-4-9-1-2-10-5/h1-2,4H,3,8H2
• InChIKey: SWHSAWZNCSKHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1157834-49-5
• MDL Number: MFCD12066263
• PubChem SID: 162058000
• PubChem CID: 43807287

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2329457
• LogD (pH = 7.4): -0.80913204
• Log P: -0.63293505
• Molar Refractivity: 55.1998 cm^3
• Polarizability: 17.34475 Å^3
• Polar Surface Area: 90.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%