(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine dihydrochloride

• ChemBase ID: 262402
• Molecular Formular: C11H18Cl2N2O
• Molecular Mass: 265.17942
• Monoisotopic Mass: 264.07961857
• SMILES: n1ccc(CNCC2OCCC2)cc1.Cl.Cl
• Canonical SMILES: C1COC(C1)CNCc1ccncc1.Cl.Cl
• InChI: InChI=1S/C11H16N2O.2ClH/c1-2-11(14-7-1)9-13-8-10-3-5-12-6-4-10;;/h3-6,11,13H,1-2,7-9H2;2*1H
• InChIKey: FQSBANQSHOLFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine dihydrochloride
• Synonyms: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD03176068
• PubChem SID: 164318312
• PubChem CID: 44118363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3078713
• LogD (pH = 7.4): -0.83782667
• Log P: 0.7325112
• Molar Refractivity: 55.4038 cm^3
• Polarizability: 21.965054 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%