1-benzyl-4-bromo-1,2,3,6-tetrahydropyridine

• ChemBase ID: 65362
• Molecular Formular: C12H14BrN
• Molecular Mass: 252.15026
• Monoisotopic Mass: 251.03096145
• SMILES: C1CC(=CCN1Cc1ccccc1)Br
• Canonical SMILES: BrC1=CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H14BrN/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-6H,7-10H2
• InChIKey: PMICKOYXYJSXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-bromo-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-benzyl-4-bromo-3,6-dihydro-2H-pyridine
• Synonyms: 1-Benzyl-4-bromo-3,6-dihydro-2H-pyridine

Database IDs

• CAS Number: 175347-95-2
• MDL Number: MFCD11501647
• PubChem SID: 162031101
• PubChem CID: 15274304

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7733051
• LogD (pH = 7.4): 2.3964925
• Log P: 2.731764
• Molar Refractivity: 65.3499 cm^3
• Polarizability: 24.529064 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%