4-[(5-bromopyridin-3-yl)methyl]morpholine

• ChemBase ID: 796391
• Molecular Formular: C10H13BrN2O
• Molecular Mass: 257.12702
• Monoisotopic Mass: 256.02112505
• SMILES: C1COCCN1Cc1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)CN1CCOCC1
• InChI: InChI=1S/C10H13BrN2O/c11-10-5-9(6-12-7-10)8-13-1-3-14-4-2-13/h5-7H,1-4,8H2
• InChIKey: SUKRVRUMVQCFRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyridin-3-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(5-bromopyridin-3-yl)methyl]morpholine
• Synonyms: 4-((5-BroMopyridin-3-yl)Methyl)Morpholine

Database IDs

• CAS Number: 364793-91-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1347756
• LogD (pH = 7.4): 1.2456094
• Log P: 1.2472223
• Molar Refractivity: 59.1411 cm^3
• Polarizability: 22.927444 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%