4-(5-bromopyridine-3-carbonyl)morpholine

• ChemBase ID: 92164
• Molecular Formular: C10H11BrN2O2
• Molecular Mass: 271.11054
• Monoisotopic Mass: 270.0003896
• SMILES: N1(CCOCC1)C(=O)c1cc(cnc1)Br
• Canonical SMILES: Brc1cncc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C10H11BrN2O2/c11-9-5-8(6-12-7-9)10(14)13-1-3-15-4-2-13/h5-7H,1-4H2
• InChIKey: DGXAEBFHFVGRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromopyridine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(5-bromopyridine-3-carbonyl)morpholine
• Synonyms: (5-Bromopyridin-3-yl)morpholin-4-yl-methanone; 4-[(5-Bromopyridin-3-yl)carbonyl]morpholine; (5-BROMOPYRIDIN-3-YL)-MORPHOLIN-4-YL-METHANONE

Database IDs

• CAS Number: 342013-81-4
• MDL Number: MFCD01788376
• PubChem SID: 162078862
• PubChem CID: 720020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6037114
• LogD (pH = 7.4): 0.6038166
• Log P: 0.603818
• Molar Refractivity: 59.4702 cm^3
• Polarizability: 22.546629 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%