5-bromo-3-methyl-2-(3-methylpiperidin-1-yl)pyridine

• ChemBase ID: 48625
• Molecular Formular: C12H17BrN2
• Molecular Mass: 269.18078
• Monoisotopic Mass: 268.05751055
• SMILES: c1(N2CC(CCC2)C)ncc(cc1C)Br
• Canonical SMILES: CC1CCCN(C1)c1ncc(cc1C)Br
• InChI: InChI=1S/C12H17BrN2/c1-9-4-3-5-15(8-9)12-10(2)6-11(13)7-14-12/h6-7,9H,3-5,8H2,1-2H3
• InChIKey: XKRMINRGYCHWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methyl-2-(3-methylpiperidin-1-yl)pyridine
• IUPAC Traditional name: 5-bromo-3-methyl-2-(3-methylpiperidin-1-yl)pyridine
• Synonyms: 5-Bromo-3-methyl-2-(3-methyl-1-piperidinyl)-pyridine

Database IDs

• MDL Number: MFCD13561919
• PubChem SID: 162053388
• PubChem CID: 53410202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8110347
• LogD (pH = 7.4): 3.9534054
• Log P: 3.9555879
• Molar Refractivity: 67.9208 cm^3
• Polarizability: 25.393356 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false