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

• ChemBase ID: 84833
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: n1c(cc(c2c1cccc2)N1CCNCC1)C
• Canonical SMILES: Cc1cc(N2CCNCC2)c2c(n1)cccc2
• InChI: InChI=1S/C14H17N3/c1-11-10-14(17-8-6-15-7-9-17)12-4-2-3-5-13(12)16-11/h2-5,10,15H,6-9H2,1H3
• InChIKey: XYBLCORUTWKJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperazin-1-yl)quinoline
• IUPAC Traditional name: 2-methyl-4-(piperazin-1-yl)quinoline
• Synonyms: 1-(2-Methylquinolin-4-yl)piperazine; 2-Methyl-4-(piperazin-1-yl)quinoline; 2-methyl-4-piperazinoquinoline

Database IDs

• CAS Number: 82241-22-3
• MDL Number: MFCD01935745
• PubChem SID: 162071949
• PubChem CID: 702318

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9228487
• LogD (pH = 7.4): -0.763653
• Log P: 1.8343861
• Molar Refractivity: 69.7548 cm^3
• Polarizability: 28.074211 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-101°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%