2-(piperazin-1-yl)quinoline hydrochloride

• ChemBase ID: 297734
• Molecular Formular: C13H16ClN3
• Molecular Mass: 249.73924
• Monoisotopic Mass: 249.10327521
• SMILES: c1ccc2c(c1)ccc(n2)N1CCNCC1.Cl
• Canonical SMILES: N1CCN(CC1)c1ccc2c(n1)cccc2.Cl
• InChI: InChI=1S/C13H15N3.ClH/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16;/h1-6,14H,7-10H2;1H
• InChIKey: BWKBOZBYECIGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)quinoline hydrochloride
• IUPAC Traditional name: quipazine hydrochloride
• Synonyms: 1-(2-Quinolyl)piperazine hydrochloride; 2-(1-Piperazinyl)quinoline hydrochloride; 2-(1-哌嗪基)喹啉盐酸盐

Database IDs

• CAS Number: 1245646-84-7
• MDL Number: MFCD11113034
• PubChem SID: 180683265
• PubChem CID: 52988159

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6823596
• LogD (pH = 7.4): 0.89164394
• Log P: 2.2974734
• Molar Refractivity: 65.4768 cm^3
• Polarizability: 26.31171 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A