4-(5-bromo-3-nitropyridin-2-yl)morpholine

• ChemBase ID: 290646
• Molecular Formular: C9H10BrN3O3
• Molecular Mass: 288.098
• Monoisotopic Mass: 286.9905532
• SMILES: O=[N+](c1cc(Br)cnc1N1CCOCC1)[O-]
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])N1CCOCC1
• InChI: InChI=1S/C9H10BrN3O3/c10-7-5-8(13(14)15)9(11-6-7)12-1-3-16-4-2-12/h5-6H,1-4H2
• InChIKey: WWQJIRVJWYMVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-3-nitropyridin-2-yl)morpholine
• IUPAC Traditional name: 4-(5-bromo-3-nitropyridin-2-yl)morpholine
• Synonyms: 4-(5-Bromo-3-nitropyridin-2-yl)morpholine

Database IDs

• CAS Number: 505052-64-2
• PubChem SID: 180676177
• PubChem CID: 3145504

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.94831
• LogD (pH = 7.4): 1.9483111
• Log P: 1.9483111
• Molar Refractivity: 61.661 cm^3
• Polarizability: 22.862274 Å^3
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%