8-(pyrrolidin-3-yloxy)quinoline dihydrochloride

• ChemBase ID: 21095
• Molecular Formular: C13H16Cl2N2O
• Molecular Mass: 287.18494
• Monoisotopic Mass: 286.0639685
• SMILES: c1(c2ncccc2ccc1)OC1CCNC1.Cl.Cl
• Canonical SMILES: C1NCC(C1)Oc1cccc2c1nccc2.Cl.Cl
• InChI: InChI=1S/C13H14N2O.2ClH/c1-3-10-4-2-7-15-13(10)12(5-1)16-11-6-8-14-9-11;;/h1-5,7,11,14H,6,8-9H2;2*1H
• InChIKey: JMLUWJWXQLMKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(pyrrolidin-3-yloxy)quinoline dihydrochloride
• IUPAC Traditional name: 8-(pyrrolidin-3-yloxy)quinoline dihydrochloride
• Synonyms: 8-(3-Pyrrolidinyloxy)quinoline dihydrochloride

Database IDs

• MDL Number: MFCD09997074
• PubChem SID: 160984402
• PubChem CID: 46735735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6725996
• LogD (pH = 7.4): -1.1479348
• Log P: 1.5570277
• Molar Refractivity: 61.7335 cm^3
• Polarizability: 25.835335 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