2-(piperazin-1-yl)quinoline-4-carboxylic acid hydrochloride

• ChemBase ID: 23917
• Molecular Formular: C14H16ClN3O2
• Molecular Mass: 293.74874
• Monoisotopic Mass: 293.09310445
• SMILES: c12c(nc(cc1C(=O)O)N1CCNCC1)cccc2.Cl
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)N1CCNCC1.Cl
• InChI: InChI=1S/C14H15N3O2.ClH/c18-14(19)11-9-13(17-7-5-15-6-8-17)16-12-4-2-1-3-10(11)12;/h1-4,9,15H,5-8H2,(H,18,19);1H
• InChIKey: JILRWYXZNHPYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)quinoline-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)quinoline-4-carboxylic acid hydrochloride
• Synonyms: 2-Piperazin-1-yl-quinoline-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09997543
• PubChem SID: 160987224
• PubChem CID: 46735884

CALCULATED PROPERTIES

• Acid pKa: 4.287607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5338619
• LogD (pH = 7.4): -0.52819455
• Log P: -0.5192612
• Molar Refractivity: 72.733 cm^3
• Polarizability: 28.570421 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false