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

• ChemBase ID: 297634
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: Cc1cc2ccccc2nc1N1CCNCC1
• Canonical SMILES: Cc1cc2ccccc2nc1N1CCNCC1
• InChI: InChI=1S/C14H17N3/c1-11-10-12-4-2-3-5-13(12)16-14(11)17-8-6-15-7-9-17/h2-5,10,15H,6-9H2,1H3
• InChIKey: YUKANULGPVFVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 3-methyl-2-(piperazin-1-yl)quinoline
• Synonyms: 3-Methyl-2-(1-piperazinyl)quinoline; 3-甲基-2-哌嗪-1-喹啉

Database IDs

• CAS Number: 348133-74-4
• MDL Number: MFCD08061017
• PubChem SID: 180683165
• PubChem CID: 22636341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19250554
• LogD (pH = 7.4): 1.3936182
• Log P: 2.810895
• Molar Refractivity: 70.518 cm^3
• Polarizability: 28.075947 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%