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

• ChemBase ID: 56055
• Molecular Formular: C9H9N3O3
• Molecular Mass: 207.18606
• Monoisotopic Mass: 207.06439116
• SMILES: n1c(c(no1)Oc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)Oc1nonc1N
• InChI: InChI=1S/C9H9N3O3/c1-13-6-2-4-7(5-3-6)14-9-8(10)11-15-12-9/h2-5H,1H3,(H2,10,11)
• InChIKey: NWBQGVQQVXAJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00459659
• PubChem SID: 162060818
• PubChem CID: 2063436

CALCULATED PROPERTIES

• Acid pKa: 11.861667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2646959
• LogD (pH = 7.4): 1.264682
• Log P: 1.2646961
• Molar Refractivity: 54.46 cm^3
• Polarizability: 19.509682 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false