5-chloro-8-(pyrrolidin-3-yloxy)quinoline hydrochloride

• ChemBase ID: 47075
• Molecular Formular: C13H14Cl2N2O
• Molecular Mass: 285.16906
• Monoisotopic Mass: 284.04831844
• SMILES: c12c(c(ccc1OC1CCNC1)Cl)cccn2.Cl
• Canonical SMILES: Clc1ccc(c2c1cccn2)OC1CNCC1.Cl
• InChI: InChI=1S/C13H13ClN2O.ClH/c14-11-3-4-12(17-9-5-7-15-8-9)13-10(11)2-1-6-16-13;/h1-4,6,9,15H,5,7-8H2;1H
• InChIKey: RZWJEHYZRVPUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-8-(pyrrolidin-3-yloxy)quinoline hydrochloride
• IUPAC Traditional name: 5-chloro-8-(pyrrolidin-3-yloxy)quinoline hydrochloride
• Synonyms: 5-Chloro-8-(3-pyrrolidinyloxy)quinoline hydrochloride

Database IDs

• MDL Number: MFCD13560960
• PubChem SID: 162051838
• PubChem CID: 56830965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0677143
• LogD (pH = 7.4): -0.53971744
• Log P: 2.1610723
• Molar Refractivity: 66.5383 cm^3
• Polarizability: 27.658201 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