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

• ChemBase ID: 87387
• Molecular Formular: C9H12BrNOS
• Molecular Mass: 262.16668
• Monoisotopic Mass: 260.98229701
• SMILES: O1CCN(Cc2ccc(s2)Br)CC1
• Canonical SMILES: Brc1ccc(s1)CN1CCOCC1
• InChI: InChI=1S/C9H12BrNOS/c10-9-2-1-8(13-9)7-11-3-5-12-6-4-11/h1-2H,3-7H2
• InChIKey: XTTAOCHKCUOJFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromothiophen-2-yl)methyl]morpholine
• IUPAC Traditional name: 4-[(5-bromothiophen-2-yl)methyl]morpholine
• Synonyms: 4-[(5-Bromothiophen-2-yl)methyl]morpholine; 5-Bromo-2-(morpholin-4-ylmethyl)thiophene; 4-[(5-bromothien-2-yl)methyl]morpholine

Database IDs

• CAS Number: 364793-76-0
• MDL Number: MFCD11506356
• PubChem SID: 162074490
• PubChem CID: 21914272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3300133
• LogD (pH = 7.4): 2.5403085
• Log P: 2.543772
• Molar Refractivity: 57.3478 cm^3
• Polarizability: 22.580452 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%