5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 118139
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(c2oc3c(c2)cccc3OC)oc(nn1)N
• Canonical SMILES: COc1cccc2c1oc(c2)c1nnc(o1)N
• InChI: InChI=1S/C11H9N3O3/c1-15-7-4-2-3-6-5-8(16-9(6)7)10-13-14-11(12)17-10/h2-5H,1H3,(H2,12,14)
• InChIKey: FOPCPNUYUBOTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11986945
• PubChem SID: 162090154
• PubChem CID: 33679823

CALCULATED PROPERTIES

• Acid pKa: 12.089065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.756233
• LogD (pH = 7.4): 0.75622475
• Log P: 0.7562331
• Molar Refractivity: 71.4407 cm^3
• Polarizability: 23.778318 Å^3
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.143

Product Information

• Purity: 95+%