2-methyl-5-(piperidin-4-ylmethoxy)pyridine dihydrochloride

• ChemBase ID: 20804
• Molecular Formular: C12H20Cl2N2O
• Molecular Mass: 279.206
• Monoisotopic Mass: 278.09526863
• SMILES: n1c(ccc(OCC2CCNCC2)c1)C.Cl.Cl
• Canonical SMILES: Cc1ccc(cn1)OCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H18N2O.2ClH/c1-10-2-3-12(8-14-10)15-9-11-4-6-13-7-5-11;;/h2-3,8,11,13H,4-7,9H2,1H3;2*1H
• InChIKey: QSFUBJLGJUMNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(piperidin-4-ylmethoxy)pyridine dihydrochloride
• IUPAC Traditional name: 2-methyl-5-(piperidin-4-ylmethoxy)pyridine dihydrochloride
• Synonyms: 2-Methyl-5-(4-piperidinylmethoxy)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD11100492
• PubChem SID: 160984111
• PubChem CID: 46735639

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6139574
• LogD (pH = 7.4): -1.9406148
• Log P: 0.8336312
• Molar Refractivity: 59.9302 cm^3
• Polarizability: 23.720304 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false