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

• ChemBase ID: 116064
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: o1c(nnc1COc1ccc(Cl)cc1)N
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(o1)N
• InChI: InChI=1S/C9H8ClN3O2/c10-6-1-3-7(4-2-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
• InChIKey: MPZNNYFGSCBKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenoxymethyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4-chlorophenoxymethyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD01710627
• PubChem SID: 162101695
• PubChem CID: 210701

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.507273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0540222
• LogD (pH = 7.4): 1.0539907
• Log P: 1.0540226
• Molar Refractivity: 56.3649 cm^3
• Polarizability: 20.659025 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Partition Coefficient: 2.6

Product Information

• Purity: 95+%