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

• ChemBase ID: 238294
• Molecular Formular: C10H16Cl2N2O
• Molecular Mass: 251.15284
• Monoisotopic Mass: 250.0639685
• SMILES: N1CCC(OCc2ncccc2)C1.Cl.Cl
• Canonical SMILES: C1NCC(C1)OCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C10H14N2O.2ClH/c1-2-5-12-9(3-1)8-13-10-4-6-11-7-10;;/h1-3,5,10-11H,4,6-8H2;2*1H
• InChIKey: LCTKNDTZEASADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyrrolidin-3-yloxy)methyl]pyridine dihydrochloride
• IUPAC Traditional name: 2-[(pyrrolidin-3-yloxy)methyl]pyridine dihydrochloride
• Synonyms: 2-[(pyrrolidin-3-yloxy)methyl]pyridine dihydrochloride

Database IDs

• MDL Number: MFCD22375366
• PubChem SID: 164294204
• PubChem CID: 71756137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9456725
• LogD (pH = 7.4): -2.5562692
• Log P: 0.29662046
• Molar Refractivity: 50.237 cm^3
• Polarizability: 20.12149 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.085

Product Information

• Purity: 95%