3-(pyrrolidin-3-yloxy)pyridine dihydrochloride

• ChemBase ID: 21094
• Molecular Formular: C9H14Cl2N2O
• Molecular Mass: 237.12626
• Monoisotopic Mass: 236.04831844
• SMILES: N1CCC(Oc2cnccc2)C1.Cl.Cl
• Canonical SMILES: C1NCC(C1)Oc1cccnc1.Cl.Cl
• InChI: InChI=1S/C9H12N2O.2ClH/c1-2-8(6-10-4-1)12-9-3-5-11-7-9;;/h1-2,4,6,9,11H,3,5,7H2;2*1H
• InChIKey: XSMRBFRKYHCOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-3-yloxy)pyridine dihydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-3-yloxy)pyridine dihydrochloride
• Synonyms: 3-(3-Pyrrolidinyloxy)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD09997924
• PubChem SID: 160984401
• PubChem CID: 22989736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1051915
• LogD (pH = 7.4): -2.5285418
• Log P: 0.18170057
• Molar Refractivity: 45.6553 cm^3
• Polarizability: 18.268562 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false