3-[(pyrrolidin-3-yloxy)methyl]pyridine dihydrochloride

• ChemBase ID: 235377
• Molecular Formular: C10H16Cl2N2O
• Molecular Mass: 251.15284
• Monoisotopic Mass: 250.0639685
• SMILES: N1CCC(OCc2cnccc2)C1.Cl.Cl
• Canonical SMILES: C1NCC(C1)OCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C10H14N2O.2ClH/c1-2-9(6-11-4-1)8-13-10-3-5-12-7-10;;/h1-2,4,6,10,12H,3,5,7-8H2;2*1H
• InChIKey: VEURXIVYDORXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyrrolidin-3-yloxy)methyl]pyridine dihydrochloride
• IUPAC Traditional name: 3-[(pyrrolidin-3-yloxy)methyl]pyridine dihydrochloride
• Synonyms: 3-[(pyrrolidin-3-yloxy)methyl]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD22056411
• PubChem SID: 164291287
• PubChem CID: 71755498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0791574
• LogD (pH = 7.4): -2.638495
• Log P: 0.21514858
• Molar Refractivity: 50.7592 cm^3
• Polarizability: 20.120354 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.085

Product Information

• Purity: 95%