4-(morpholin-4-yl)-1,2,5-oxadiazol-3-ol

• ChemBase ID: 76577
• Molecular Formular: C6H9N3O3
• Molecular Mass: 171.15396
• Monoisotopic Mass: 171.06439116
• SMILES: n1c(O)c(no1)N1CCOCC1
• Canonical SMILES: Oc1nonc1N1CCOCC1
• InChI: InChI=1S/C6H9N3O3/c10-6-5(7-12-8-6)9-1-3-11-4-2-9/h1-4H2,(H,8,10)
• InChIKey: SQJSBCUEGGTNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)-1,2,5-oxadiazol-3-ol
• IUPAC Traditional name: 4-(morpholin-4-yl)-1,2,5-oxadiazol-3-ol
• Synonyms: 4-(Morpholin-4-yl)-1,2,5-oxadiazol-3-ol; 3-Hydroxy-4-(morpholin-4-yl)-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD00626897
• PubChem SID: 162041481
• PubChem CID: 1415513

CALCULATED PROPERTIES

• Acid pKa: 3.5543215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1011269
• LogD (pH = 7.4): -1.2533207
• Log P: 0.33698425
• Molar Refractivity: 42.5396 cm^3
• Polarizability: 14.729103 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant