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

• ChemBase ID: 43528
• Molecular Formular: C7H4BrN3O
• Molecular Mass: 226.03016
• Monoisotopic Mass: 224.95377376
• SMILES: c1(c2cc(Br)cnc2)nnco1
• Canonical SMILES: Brc1cncc(c1)c1nnco1
• InChI: InChI=1S/C7H4BrN3O/c8-6-1-5(2-9-3-6)7-11-10-4-12-7/h1-4H
• InChIKey: XZTKHSIEZHFTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 924869-13-6
• MDL Number: MFCD08444031
• PubChem SID: 162048291
• PubChem CID: 18526126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5304359
• LogD (pH = 7.4): 0.53053474
• Log P: 0.530536
• Molar Refractivity: 57.5511 cm^3
• Polarizability: 17.776245 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 183 °C; 182-183°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%