5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 117892
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(oc(nn1)N)C1OCCC1
• Canonical SMILES: Nc1nnc(o1)C1CCCO1
• InChI: InChI=1S/C6H9N3O2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h4H,1-3H2,(H2,7,9)
• InChIKey: SGIYQJYIQHIAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(tetrahydro-2-furanyl)-1,3,4-oxadiazol-2-amine; 5-(oxolan-2-yl)-1,3,4-oxadiazol-2-amine; 5-(tetrahydrofuran-2-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 502133-68-8
• MDL Number: MFCD09810123
• PubChem SID: 162099074
• PubChem CID: 20117103

CALCULATED PROPERTIES

• Acid pKa: 11.49553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6232944
• LogD (pH = 7.4): -0.62332624
• Log P: -0.62329346
• Molar Refractivity: 39.3377 cm^3
• Polarizability: 14.033763 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.007
• Hydrophobicity(logP): -1.341

Product Information

• Purity: 95%; 95+%