ethyl 3-(5-bromopyridin-3-yl)-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 92908
• Molecular Formular: C10H8BrN3O3
• Molecular Mass: 298.09282
• Monoisotopic Mass: 296.97490313
• SMILES: n1c(onc1c1cc(cnc1)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1cncc(c1)Br
• InChI: InChI=1S/C10H8BrN3O3/c1-2-16-10(15)9-13-8(14-17-9)6-3-7(11)5-12-4-6/h3-5H,2H2,1H3
• InChIKey: LSHJXSGSPMZMFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(5-bromopyridin-3-yl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(5-bromopyridin-3-yl)-1,2,4-oxadiazole-5-carboxylate
• Synonyms: 3-(5-Bromo-pyridin-3-yl)-[1,2,4]oxadiazole-5-carboxylic acid ethyl ester; Ethyl 3-(5-bromopyridin-3-yl)-1,2,4-oxadiazole-5-carboxylate 97%

Database IDs

• CAS Number: 850375-34-7
• MDL Number: MFCD06797495
• PubChem SID: 162079606
• PubChem CID: 7170018

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0864708
• LogD (pH = 7.4): 2.0865948
• Log P: 2.0865965
• Molar Refractivity: 73.8022 cm^3
• Polarizability: 24.135464 Å^3
• Polar Surface Area: 78.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%