5-nitro-2-[2-(piperidin-3-yl)ethoxy]pyridine hydrochloride

• ChemBase ID: 46820
• Molecular Formular: C12H18ClN3O3
• Molecular Mass: 287.74262
• Monoisotopic Mass: 287.10366913
• SMILES: [N+](=O)(c1cnc(cc1)OCCC1CNCCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C12H17N3O3.ClH/c16-15(17)11-3-4-12(14-9-11)18-7-5-10-2-1-6-13-8-10;/h3-4,9-10,13H,1-2,5-8H2;1H
• InChIKey: PBUASIYPSMXKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[2-(piperidin-3-yl)ethoxy]pyridine hydrochloride
• IUPAC Traditional name: 5-nitro-2-[2-(piperidin-3-yl)ethoxy]pyridine hydrochloride
• Synonyms: 5-Nitro-2-[2-(3-piperidinyl)ethoxy]pyridine hydrochloride

Database IDs

• MDL Number: MFCD13560707
• PubChem SID: 162051583
• PubChem CID: 56830593

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5530508
• LogD (pH = 7.4): -1.1770004
• Log P: 1.6812714
• Molar Refractivity: 67.5779 cm^3
• Polarizability: 25.693317 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false