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

• ChemBase ID: 89540
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: O(c1cccc(c1)c1nnc(o1)N)C
• Canonical SMILES: COc1cccc(c1)c1nnc(o1)N
• InChI: InChI=1S/C9H9N3O2/c1-13-7-4-2-3-6(5-7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
• InChIKey: FUZRSOHZLMZNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine; 5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-amine; 3-(5-Amino-1,3,4-oxadiazol-2-yl)anisole; 2-Amino-5-(3-methoxyphenyl)-1,3,4-oxadiazole

Database IDs

• CAS Number: 1673-44-5
• MDL Number: MFCD09028377
• PubChem SID: 162076418
• PubChem CID: 256462

CALCULATED PROPERTIES

• Acid pKa: 12.8763075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6771065
• LogD (pH = 7.4): 0.6771072
• Log P: 0.6771086
• Molar Refractivity: 62.7221 cm^3
• Polarizability: 19.38573 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.21

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 94%