2-methyl-4-(piperazine-1-carbonyl)quinoline dihydrochloride

• ChemBase ID: 266015
• Molecular Formular: C15H19Cl2N3O
• Molecular Mass: 328.23686
• Monoisotopic Mass: 327.0905176
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C15H17N3O.2ClH/c1-11-10-13(12-4-2-3-5-14(12)17-11)15(19)18-8-6-16-7-9-18;;/h2-5,10,16H,6-9H2,1H3;2*1H
• InChIKey: PQGHLXNSEHEAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(piperazine-1-carbonyl)quinoline dihydrochloride
• IUPAC Traditional name: 2-methyl-4-(piperazine-1-carbonyl)quinoline dihydrochloride
• Synonyms: 2-methyl-4-[(piperazin-1-yl)carbonyl]quinoline dihydrochloride

Database IDs

• MDL Number: MFCD15209570
• PubChem SID: 164321925
• PubChem CID: 47002565

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2535516
• LogD (pH = 7.4): 0.46416476
• Log P: 1.0243347
• Molar Refractivity: 74.198 cm^3
• Polarizability: 29.725819 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 1.54

Product Information

• Purity: 95%