5-bromo-2-(2-ethylpiperidin-1-yl)-3-methylpyridine

• ChemBase ID: 48634
• Molecular Formular: C13H19BrN2
• Molecular Mass: 283.20736
• Monoisotopic Mass: 282.07316062
• SMILES: c1(N2C(CC)CCCC2)ncc(cc1C)Br
• Canonical SMILES: CCC1CCCCN1c1ncc(cc1C)Br
• InChI: InChI=1S/C13H19BrN2/c1-3-12-6-4-5-7-16(12)13-10(2)8-11(14)9-15-13/h8-9,12H,3-7H2,1-2H3
• InChIKey: VPSFXKAONTZEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2-ethylpiperidin-1-yl)-3-methylpyridine
• IUPAC Traditional name: 5-bromo-2-(2-ethylpiperidin-1-yl)-3-methylpyridine
• Synonyms: 5-Bromo-2-(2-ethyl-1-piperidinyl)-3-methylpyridine

Database IDs

• MDL Number: MFCD13561928
• PubChem SID: 162053397
• PubChem CID: 53410193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3937187
• LogD (pH = 7.4): 4.527682
• Log P: 4.529712
• Molar Refractivity: 72.392 cm^3
• Polarizability: 27.220217 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false