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

• ChemBase ID: 254408
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: c1(c2c(occ2)C)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1ccoc1C
• InChI: InChI=1S/C7H7N3O2/c1-4-5(2-3-11-4)6-9-10-7(8)12-6/h2-3H,1H3,(H2,8,10)
• InChIKey: ARTFFTWINUSOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2-methyl-3-furyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD09041709
• PubChem SID: 164310318
• PubChem CID: 16768183

CALCULATED PROPERTIES

• Acid pKa: 12.634573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17458655
• LogD (pH = 7.4): 0.1745843
• Log P: 0.17458668
• Molar Refractivity: 53.922 cm^3
• Polarizability: 15.56097 Å^3
• Polar Surface Area: 78.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.45

Product Information

• Purity: 95%