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

• ChemBase ID: 64806
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: C1(=NOC(C1)c1ccccn1)Br
• Canonical SMILES: BrC1=NOC(C1)c1ccccn1
• InChI: InChI=1S/C8H7BrN2O/c9-8-5-7(12-11-8)6-3-1-2-4-10-6/h1-4,7H,5H2
• InChIKey: RFOXEJQCVRQUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1120215-06-6
• MDL Number: MFCD11707006
• PubChem SID: 162030545
• PubChem CID: 44118306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5806745
• LogD (pH = 7.4): 1.5859798
• Log P: 1.5860479
• Molar Refractivity: 47.2242 cm^3
• Polarizability: 18.476528 Å^3
• Polar Surface Area: 34.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%