5-(4-bromo-2-chlorophenyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 270002
• Molecular Formular: C8H5BrClN3O
• Molecular Mass: 274.5018
• Monoisotopic Mass: 272.93045148
• SMILES: c1(oc(nn1)N)c1c(cc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)c1nnc(o1)N
• InChI: InChI=1S/C8H5BrClN3O/c9-4-1-2-5(6(10)3-4)7-12-13-8(11)14-7/h1-3H,(H2,11,13)
• InChIKey: XTEOJKTVXAELNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12065508
• PubChem SID: 164325912
• PubChem CID: 43805469

CALCULATED PROPERTIES

• Acid pKa: 12.703995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.207577
• LogD (pH = 7.4): 2.207575
• Log P: 2.2075772
• Molar Refractivity: 68.6865 cm^3
• Polarizability: 21.737791 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.16

Product Information

• Purity: 95%