3-bromo-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase ID: 116027
• Molecular Formular: C8H6BrN3O
• Molecular Mass: 240.05674
• Monoisotopic Mass: 238.96942383
• SMILES: n1c(c2cc(Br)cnc2)onc1C
• Canonical SMILES: Brc1cncc(c1)c1onc(n1)C
• InChI: InChI=1S/C8H6BrN3O/c1-5-11-8(13-12-5)6-2-7(9)4-10-3-6/h2-4H,1H3
• InChIKey: HJKGVCYLZLWOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• Synonyms: 3-bromo-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

Database IDs

• MDL Number: MFCD21091812
• PubChem SID: 162102214
• PubChem CID: 52903735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8948612
• LogD (pH = 7.4): 1.8949566
• Log P: 1.8949579
• Molar Refractivity: 61.866 cm^3
• Polarizability: 19.506083 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.671

Product Information

• Purity: 95+%