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

• ChemBase ID: 116226
• Molecular Formular: C6H5N3O2
• Molecular Mass: 151.1228
• Monoisotopic Mass: 151.03817642
• SMILES: c1(oc(nn1)N)c1occc1
• Canonical SMILES: Nc1nnc(o1)c1ccco1
• InChI: InChI=1S/C6H5N3O2/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
• InChIKey: RNARLYVZVOWYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(furan-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-Furan-2-yl-[1,3,4]oxadiazol-2-ylamine; 5-(2-furyl)-1,3,4-oxadiazol-2-amine

Database IDs

• CAS Number: 7659-06-5
• MDL Number: MFCD01710630
• PubChem SID: 162100962
• PubChem CID: 202185

CALCULATED PROPERTIES

• Acid pKa: 12.072971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10497365
• LogD (pH = 7.4): -0.10498219
• Log P: -0.10497352
• Molar Refractivity: 48.6498 cm^3
• Polarizability: 13.818138 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.589
• Hydrophobicity(logP): 0.051

Product Information

• Purity: 95%; 95+%