5-nitro-2-(piperidin-3-ylmethoxy)pyridine hydrochloride

• ChemBase ID: 47398
• Molecular Formular: C11H16ClN3O3
• Molecular Mass: 273.71604
• Monoisotopic Mass: 273.08801907
• SMILES: [N+](=O)(c1cnc(OCC2CNCCC2)cc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)OCC1CCCNC1.Cl
• InChI: InChI=1S/C11H15N3O3.ClH/c15-14(16)10-3-4-11(13-7-10)17-8-9-2-1-5-12-6-9;/h3-4,7,9,12H,1-2,5-6,8H2;1H
• InChIKey: FPXVMYSSMWIBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(piperidin-3-ylmethoxy)pyridine hydrochloride
• IUPAC Traditional name: 5-nitro-2-(piperidin-3-ylmethoxy)pyridine hydrochloride
• Synonyms: 5-Nitro-2-(3-piperidinylmethoxy)pyridine hydrochloride

Database IDs

• CAS Number: 1185307-86-1
• MDL Number: MFCD09607581
• PubChem SID: 162052161
• PubChem CID: 45786955

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9436258
• LogD (pH = 7.4): -1.2860062
• Log P: 1.2782595
• Molar Refractivity: 62.8781 cm^3
• Polarizability: 23.861717 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