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

• ChemBase ID: 269922
• Molecular Formular: C9H8BrN3O2
• Molecular Mass: 270.08272
• Monoisotopic Mass: 268.97998851
• SMILES: c1(oc(nn1)N)c1c(ccc(c1)OC)Br
• Canonical SMILES: COc1ccc(c(c1)c1nnc(o1)N)Br
• InChI: InChI=1S/C9H8BrN3O2/c1-14-5-2-3-7(10)6(4-5)8-12-13-9(11)15-8/h2-4H,1H3,(H2,11,13)
• InChIKey: AHDKBAAUCAFYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09944568
• PubChem SID: 164325832
• PubChem CID: 24705190

CALCULATED PROPERTIES

• Acid pKa: 12.699847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4458611
• LogD (pH = 7.4): 1.4458592
• Log P: 1.4458612
• Molar Refractivity: 70.3449 cm^3
• Polarizability: 22.307419 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%