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

• ChemBase ID: 116062
• Molecular Formular: C9H8BrN3O2
• Molecular Mass: 270.08272
• Monoisotopic Mass: 268.97998851
• SMILES: o1c(nnc1COc1cc(Br)ccc1)N
• Canonical SMILES: Brc1cccc(c1)OCc1nnc(o1)N
• InChI: InChI=1S/C9H8BrN3O2/c10-6-2-1-3-7(4-6)14-5-8-12-13-9(11)15-8/h1-4H,5H2,(H2,11,13)
• InChIKey: CYLGHWNONFRUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11108482
• PubChem SID: 162100822
• PubChem CID: 33744344

CALCULATED PROPERTIES

• Acid pKa: 11.507273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2187301
• LogD (pH = 7.4): 1.2186986
• Log P: 1.2187306
• Molar Refractivity: 59.1829 cm^3
• Polarizability: 21.691626 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.843

Product Information

• Purity: 95+%