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

• ChemBase ID: 76576
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: N1(c2nonc2O)CCCC1
• Canonical SMILES: Oc1nonc1N1CCCC1
• InChI: InChI=1S/C6H9N3O2/c10-6-5(7-11-8-6)9-3-1-2-4-9/h1-4H2,(H,8,10)
• InChIKey: KDJZYIIJROWOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03990554
• PubChem SID: 162041480
• PubChem CID: 3952999

CALCULATED PROPERTIES

• Acid pKa: 3.5565825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47626787
• LogD (pH = 7.4): -0.62916785
• Log P: 0.96128213
• Molar Refractivity: 41.0061 cm^3
• Polarizability: 13.9561825 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant