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

• ChemBase ID: 115809
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1(oc(nn1)N)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1nnc(o1)N)Cl
• InChI: InChI=1S/C9H8ClN3O2/c1-14-7-3-2-5(10)4-6(7)8-12-13-9(11)15-8/h2-4H,1H3,(H2,11,13)
• InChIKey: CMKALBAFLIKUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807184
• PubChem SID: 162100460
• PubChem CID: 20118135

CALCULATED PROPERTIES

• Acid pKa: 12.625468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2811531
• LogD (pH = 7.4): 1.2811508
• Log P: 1.2811532
• Molar Refractivity: 67.5269 cm^3
• Polarizability: 21.307539 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Partition Coefficient: 2.807
• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%; 95+%