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

• ChemBase ID: 46821
• Molecular Formular: C12H18ClN3O3
• Molecular Mass: 287.74262
• Monoisotopic Mass: 287.10366913
• SMILES: [N+](=O)(c1cnc(cc1)OCCC1NCCCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C12H17N3O3.ClH/c16-15(17)11-4-5-12(14-9-11)18-8-6-10-3-1-2-7-13-10;/h4-5,9-10,13H,1-3,6-8H2;1H
• InChIKey: IQOUZASCTKCZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560708
• PubChem SID: 162051584
• PubChem CID: 56830595

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4874998
• LogD (pH = 7.4): -0.89456624
• Log P: 1.7380334
• Molar Refractivity: 67.4045 cm^3
• Polarizability: 25.693316 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