5-(5,6-dihydro-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 115982
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(oc(nn1)N)C1=COCCO1
• Canonical SMILES: Nc1nnc(o1)C1=COCCO1
• InChI: InChI=1S/C6H7N3O3/c7-6-9-8-5(12-6)4-3-10-1-2-11-4/h3H,1-2H2,(H2,7,9)
• InChIKey: DLPRQNGCZIVCJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,6-dihydro-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(5,6-dihydro-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(5,6-dihydro-1,4-dioxin-2-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 1283108-68-8
• MDL Number: MFCD20228252
• PubChem SID: 162101590
• PubChem CID: 52903655

CALCULATED PROPERTIES

• Acid pKa: 11.996978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3655732
• LogD (pH = 7.4): -1.3655833
• Log P: -1.3655729
• Molar Refractivity: 41.7242 cm^3
• Polarizability: 14.618576 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.261

Product Information

• Purity: 95%