4-[(5-bromofuran-2-yl)methyl]morpholine

• ChemBase ID: 87386
• Molecular Formular: C9H12BrNO2
• Molecular Mass: 246.10108
• Monoisotopic Mass: 245.00514063
• SMILES: o1c(ccc1CN1CCOCC1)Br
• Canonical SMILES: Brc1ccc(o1)CN1CCOCC1
• InChI: InChI=1S/C9H12BrNO2/c10-9-2-1-8(13-9)7-11-3-5-12-6-4-11/h1-2H,3-7H2
• InChIKey: KNWZHIWPPIXAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromofuran-2-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(5-bromofuran-2-yl)methyl]morpholine
• Synonyms: 4-[(5-bromo-2-furyl)methyl]morpholine; 4-[(5-Bromofur-2-yl)methyl]morpholine

Database IDs

• CAS Number: 71897-83-1
• MDL Number: MFCD01307635
• PubChem SID: 162074489
• PubChem CID: 12478687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1094705
• LogD (pH = 7.4): 1.2238256
• Log P: 1.2254969
• Molar Refractivity: 53.4709 cm^3
• Polarizability: 20.850163 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%