5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 71905
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: o1c(nnc1c1c(cccc1)OC)N
• Canonical SMILES: COc1ccccc1c1nnc(o1)N
• InChI: InChI=1S/C9H9N3O2/c1-13-7-5-3-2-4-6(7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
• InChIKey: HTILGWBWTPTFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2-Methoxyphenyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD01710631
• PubChem SID: 162037228
• PubChem CID: 201251

CALCULATED PROPERTIES

• Acid pKa: 12.667563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67710847
• LogD (pH = 7.4): 0.6771064
• Log P: 0.6771086
• Molar Refractivity: 62.7221 cm^3
• Polarizability: 19.389551 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Partition Coefficient: 2.17
• Hydrophobicity(logP): 0.437

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%