4-(4-bromophenyl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 799339
• Molecular Formular: C11H12BrN
• Molecular Mass: 238.12368
• Monoisotopic Mass: 237.01531139
• SMILES: N1CCC(=CC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1=CCNCC1
• InChI: InChI=1S/C11H12BrN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2
• InChIKey: FDRGGAPHXGEHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(4-bromophenyl)-1,2,3,6-tetrahydropyridine
• Synonyms: 4-(4-Bromo-phenyl)-1,2,3,6-tetrahydro-pyridine

Database IDs

• CAS Number: 91347-99-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.44797474
• LogD (pH = 7.4): 0.58261955
• Log P: 2.7361248
• Molar Refractivity: 59.7978 cm^3
• Polarizability: 22.846708 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%