4-methyl-2-(piperazin-1-yl)quinoline

• ChemBase ID: 14051
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: c1(nc2c(c(c1)C)cccc2)N1CCNCC1
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCNCC1
• InChI: InChI=1S/C14H17N3/c1-11-10-14(17-8-6-15-7-9-17)16-13-5-3-2-4-12(11)13/h2-5,10,15H,6-9H2,1H3
• InChIKey: LCRABWZMGNEZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 4-methyl-2-(piperazin-1-yl)quinoline
• Synonyms: 4-methyl-2-piperazin-1-ylquinoline; 4-Methyl-2-piperazin-1-yl-quinoline; 4-Methyl-2-(1-piperazinyl)quinoline; 4-甲基-2-(1-哌嗪基)喹啉

Database IDs

• CAS Number: 50693-78-2
• MDL Number: MFCD00818513
• PubChem SID: 160977358
• PubChem CID: 598754

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23930122
• LogD (pH = 7.4): 1.401707
• Log P: 2.810895
• Molar Refractivity: 70.518 cm^3
• Polarizability: 28.074959 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%