2-chloro-3-(4-methylpiperidin-1-yl)quinoxaline

• ChemBase ID: 239903
• Molecular Formular: C14H16ClN3
• Molecular Mass: 261.74994
• Monoisotopic Mass: 261.10327521
• SMILES: c1(nc2c(nc1Cl)cccc2)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C14H16ClN3/c1-10-6-8-18(9-7-10)14-13(15)16-11-4-2-3-5-12(11)17-14/h2-5,10H,6-9H2,1H3
• InChIKey: VQJCHQNTOMYLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(4-methylpiperidin-1-yl)quinoxaline
• IUPAC Traditional name: 2-chloro-3-(4-methylpiperidin-1-yl)quinoxaline
• Synonyms: 2-chloro-3-(4-methylpiperidin-1-yl)quinoxaline

Database IDs

• MDL Number: MFCD01127815
• PubChem SID: 164295813
• PubChem CID: 3666370

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9630823
• LogD (pH = 7.4): 3.9631855
• Log P: 3.9631867
• Molar Refractivity: 74.7492 cm^3
• Polarizability: 29.459343 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.126

Product Information

• Purity: 95%