5-nitro-2-(piperidin-4-ylmethoxy)pyridine hydrochloride

• ChemBase ID: 47399
• Molecular Formular: C11H16ClN3O3
• Molecular Mass: 273.71604
• Monoisotopic Mass: 273.08801907
• SMILES: [N+](=O)(c1cnc(OCC2CCNCC2)cc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)OCC1CCNCC1.Cl
• InChI: InChI=1S/C11H15N3O3.ClH/c15-14(16)10-1-2-11(13-7-10)17-8-9-3-5-12-6-4-9;/h1-2,7,9,12H,3-6,8H2;1H
• InChIKey: ZJMUPFRSZKVMBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(piperidin-4-ylmethoxy)pyridine hydrochloride
• IUPAC Traditional name: 5-nitro-2-(piperidin-4-ylmethoxy)pyridine hydrochloride
• Synonyms: 5-Nitro-2-(4-piperidinylmethoxy)pyridine hydrochloride

Database IDs

• MDL Number: MFCD13561260
• PubChem SID: 162052162
• PubChem CID: 53255911

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9947182
• LogD (pH = 7.4): -1.5339469
• Log P: 1.2367028
• Molar Refractivity: 62.9769 cm^3
• Polarizability: 23.86172 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false