4-{2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethoxy}-1,2,5-oxadiazol-3-amine

• ChemBase ID: 76703
• Molecular Formular: C6H8N6O4
• Molecular Mass: 228.16552
• Monoisotopic Mass: 228.06070277
• SMILES: n1c(c(no1)OCCOc1nonc1N)N
• Canonical SMILES: Nc1nonc1OCCOc1nonc1N
• InChI: InChI=1S/C6H8N6O4/c7-3-5(11-15-9-3)13-1-2-14-6-4(8)10-16-12-6/h1-2H2,(H2,7,9)(H2,8,10)
• InChIKey: GZQJLXMZKFGUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethoxy}-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-{2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethoxy}-1,2,5-oxadiazol-3-amine
• Synonyms: 4,4'-[Ethane-1,2-diylbis(oxy)]bis(1,2,5-oxadiazol-3-amine); 3-Amino-4-{2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethoxy}-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD00186411
• PubChem SID: 162041607
• PubChem CID: 566635

CALCULATED PROPERTIES

• Acid pKa: 11.662639
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.64270735
• LogD (pH = 7.4): -0.6427294
• Log P: -0.64270705
• Molar Refractivity: 54.4694 cm^3
• Polarizability: 17.940594 Å^3
• Polar Surface Area: 148.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant