5-bromo-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 63176
• Molecular Formular: C6H10BrN
• Molecular Mass: 176.0543
• Monoisotopic Mass: 174.99966133
• SMILES: CN1CC(=CCC1)Br
• Canonical SMILES: CN1CCC=C(C1)Br
• InChI: InChI=1S/C6H10BrN/c1-8-4-2-3-6(7)5-8/h3H,2,4-5H2,1H3
• InChIKey: AEZMVSLMBQQJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 3-bromo-1-methyl-5,6-dihydro-2H-pyridine
• Synonyms: 3-Bromo-1-methyl-1,2,5,6-tetrahydropyridine

Database IDs

• CAS Number: 365261-27-4
• MDL Number: MFCD16039626
• PubChem SID: 162028915
• PubChem CID: 11084399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.13952054
• LogD (pH = 7.4): 1.1259608
• Log P: 1.2359924
• Molar Refractivity: 40.6269 cm^3
• Polarizability: 15.04922 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%